PubChemLite - 2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(2-hydroxyethyl)acetamide (C23H26Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H26Cl2N6O4S/c1-23(2,3)14-4-7-19(17(25)10-14)31-22(28-29-30-31)36-13-21(34)27-18-6-5-15(11-16(18)24)35-12-20(33)26-8-9-32/h4-7,10-11,32H,8-9,12-13H2,1-3H3,(H,26,33)(H,27,34)

InChIKey

RRZHDGMUNNKFPH-UHFFFAOYSA-N

Compound name

2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(2-hydroxyethyl)acetamide

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]+	553.11858	224.2
[M+Na]+	575.10052	230.4
[M-H]-	551.10402	228.1
[M+NH4]+	570.14512	226.5
[M+K]+	591.07446	223.6
[M+H-H2O]+	535.10856	214.8
[M+HCOO]-	597.10950	226.2
[M+CH3COO]-	611.12515	246.1
[M+Na-2H]-	573.08597	222.1
[M]+	552.11075	232.9
[M]-	552.11185	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11858

224.2

[M+Na]+

575.10052

230.4

[M-H]-

551.10402

228.1

[M+NH4]+

570.14512

226.5

[M+K]+

591.07446

223.6

[M+H-H2O]+

535.10856

214.8

[M+HCOO]-

597.10950

226.2

[M+CH3COO]-

611.12515

246.1

[M+Na-2H]-

573.08597

222.1

[M]+

552.11075

232.9

[M]-

552.11185

232.9

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

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(2-hydroxyethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe