PubChemLite - Acetamide, n-[3-chloro-4'-(2-hydroxyethyl)[1,1'-biphenyl]-4-yl]-2-[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]- (C24H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CCO)Cl)Cl

InChI

InChI=1S/C24H21Cl2N5O2S/c1-15-2-9-22(20(26)12-15)31-24(28-29-30-31)34-14-23(33)27-21-8-7-18(13-19(21)25)17-5-3-16(4-6-17)10-11-32/h2-9,12-13,32H,10-11,14H2,1H3,(H,27,33)

InChIKey

FNLWDJKJDMSKAW-UHFFFAOYSA-N

Compound name

N-[2-chloro-4-[4-(2-hydroxyethyl)phenyl]phenyl]-2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide

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]+	514.08658	215.8
[M+Na]+	536.06852	225.2
[M-H]-	512.07202	222.4
[M+NH4]+	531.11312	219.7
[M+K]+	552.04246	215.5
[M+H-H2O]+	496.07656	204.9
[M+HCOO]-	558.07750	219.4
[M+CH3COO]-	572.09315	222.5
[M+Na-2H]-	534.05397	212.6
[M]+	513.07875	222.7
[M]-	513.07985	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.08658

215.8

[M+Na]+

536.06852

225.2

[M-H]-

512.07202

222.4

[M+NH4]+

531.11312

219.7

[M+K]+

552.04246

215.5

[M+H-H2O]+

496.07656

204.9

[M+HCOO]-

558.07750

219.4

[M+CH3COO]-

572.09315

222.5

[M+Na-2H]-

534.05397

212.6

[M]+

513.07875

222.7

[M]-

513.07985

222.7

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

Acetamide, n-[3-chloro-4'-(2-hydroxyethyl)[1,1'-biphenyl]-4-yl]-2-[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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