PubChemLite - Tetrazolyl compound, 27 (C27H25Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25Cl2N5O3S/c1-27(2,3)19-9-11-23(21(29)14-19)34-26(31-32-33-34)38-15-24(35)30-22-10-8-18(13-20(22)28)17-6-4-16(5-7-17)12-25(36)37/h4-11,13-14H,12,15H2,1-3H3,(H,30,35)(H,36,37)

InChIKey

IGHDGSYPBBTGNR-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenyl]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]+	570.11278	230.4
[M+Na]+	592.09472	238.1
[M-H]-	568.09822	237.3
[M+NH4]+	587.13932	231.9
[M+K]+	608.06866	229.7
[M+H-H2O]+	552.10276	219.9
[M+HCOO]-	614.10370	231.0
[M+CH3COO]-	628.11935	248.1
[M+Na-2H]-	590.08017	226.7
[M]+	569.10495	237.9
[M]-	569.10605	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.11278

230.4

[M+Na]+

592.09472

238.1

[M-H]-

568.09822

237.3

[M+NH4]+

587.13932

231.9

[M+K]+

608.06866

229.7

[M+H-H2O]+

552.10276

219.9

[M+HCOO]-

614.10370

231.0

[M+CH3COO]-

628.11935

248.1

[M+Na-2H]-

590.08017

226.7

[M]+

569.10495

237.9

[M]-

569.10605

237.9

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

Tetrazolyl compound, 27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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