PubChemLite - Schembl5145169 (C20H17NO7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)C(C)C(=O)OC

InChI

InChI=1S/C20H17NO7S/c1-10-4-5-12(18(23)24)8-14(10)15-7-6-13(28-15)9-16-17(22)21(20(26)29-16)11(2)19(25)27-3/h4-9,11H,1-3H3,(H,23,24)/b16-9-

InChIKey

JZCYQSCPJZTYBP-SXGWCWSVSA-N

Compound name

3-[5-[(Z)-[3-(1-methoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoic 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]+	416.07985	195.2
[M+Na]+	438.06179	202.6
[M-H]-	414.06529	204.5
[M+NH4]+	433.10639	206.3
[M+K]+	454.03573	200.5
[M+H-H2O]+	398.06983	189.7
[M+HCOO]-	460.07077	208.4
[M+CH3COO]-	474.08642	220.5
[M+Na-2H]-	436.04724	187.5
[M]+	415.07202	201.5
[M]-	415.07312	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.07985

195.2

[M+Na]+

438.06179

202.6

[M-H]-

414.06529

204.5

[M+NH4]+

433.10639

206.3

[M+K]+

454.03573

200.5

[M+H-H2O]+

398.06983

189.7

[M+HCOO]-

460.07077

208.4

[M+CH3COO]-

474.08642

220.5

[M+Na-2H]-

436.04724

187.5

[M]+

415.07202

201.5

[M]-

415.07312

201.5

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

Schembl5145169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe