PubChemLite - 102367-77-1 (C19H16Cl2N2O5S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1=C(N=C(S1)N(CC2=CC=CC=C2Cl)S(=O)(=O)O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H16Cl2N2O5S2/c1-28-17(24)10-16-18(12-6-8-14(20)9-7-12)22-19(29-16)23(30(25,26)27)11-13-4-2-3-5-15(13)21/h2-9H,10-11H2,1H3,(H,25,26,27)

InChIKey

XIVJKQVMLPWWMU-UHFFFAOYSA-N

Compound name

[4-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]sulfamic 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]+	486.99504	205.2
[M+Na]+	508.97698	213.7
[M-H]-	484.98048	214.3
[M+NH4]+	504.02158	215.1
[M+K]+	524.95092	207.6
[M+H-H2O]+	468.98502	199.4
[M+HCOO]-	530.98596	208.2
[M+CH3COO]-	545.00161	229.3
[M+Na-2H]-	506.96243	204.0
[M]+	485.98721	215.3
[M]-	485.98831	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.99504

205.2

[M+Na]+

508.97698

213.7

[M-H]-

484.98048

214.3

[M+NH4]+

504.02158

215.1

[M+K]+

524.95092

207.6

[M+H-H2O]+

468.98502

199.4

[M+HCOO]-

530.98596

208.2

[M+CH3COO]-

545.00161

229.3

[M+Na-2H]-

506.96243

204.0

[M]+

485.98721

215.3

[M]-

485.98831

215.3

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

102367-77-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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