PubChemLite - 2-[4-[4-[[2-[1-(4-tert-butyl-2,6-dichloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]phenoxy]acetic acid (C27H24Cl3N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCC(=O)O)Cl)Cl

InChI

InChI=1S/C27H24Cl3N5O4S/c1-27(2,3)17-11-20(29)25(21(30)12-17)35-26(32-33-34-35)40-14-23(36)31-22-9-6-16(10-19(22)28)15-4-7-18(8-5-15)39-13-24(37)38/h4-12H,13-14H2,1-3H3,(H,31,36)(H,37,38)

InChIKey

WSOGRBNPBDLUHP-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2,6-dichlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenoxy]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	620.06874	234.1
[M+Na]+	642.05068	241.7
[M-H]-	618.05418	240.3
[M+NH4]+	637.09528	234.2
[M+K]+	658.02462	234.7
[M+H-H2O]+	602.05872	224.0
[M+HCOO]-	664.05966	229.8
[M+CH3COO]-	678.07531	254.5
[M+Na-2H]-	640.03613	229.6
[M]+	619.06091	243.5
[M]-	619.06201	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.06874

234.1

[M+Na]+

642.05068

241.7

[M-H]-

618.05418

240.3

[M+NH4]+

637.09528

234.2

[M+K]+

658.02462

234.7

[M+H-H2O]+

602.05872

224.0

[M+HCOO]-

664.05966

229.8

[M+CH3COO]-

678.07531

254.5

[M+Na-2H]-

640.03613

229.6

[M]+

619.06091

243.5

[M]-

619.06201

243.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[4-[4-[[2-[1-(4-tert-butyl-2,6-dichloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]phenoxy]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe