PubChemLite - Schembl29465907 (C18H14ClNO5S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)/SC1=S

InChI

InChI=1S/C18H14ClNO5S2/c1-24-7-6-20-16(21)15(27-18(20)26)9-11-3-5-14(25-11)10-2-4-13(19)12(8-10)17(22)23/h2-5,8-9H,6-7H2,1H3,(H,22,23)/b15-9-

InChIKey

BDNGHNFXVSHBNC-DHDCSXOGSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic 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]+	424.00746	197.1
[M+Na]+	445.98940	207.2
[M-H]-	421.99290	206.3
[M+NH4]+	441.03400	209.8
[M+K]+	461.96334	201.1
[M+H-H2O]+	405.99744	193.1
[M+HCOO]-	467.99838	203.0
[M+CH3COO]-	482.01403	217.0
[M+Na-2H]-	443.97485	190.0
[M]+	422.99963	204.7
[M]-	423.00073	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.00746

197.1

[M+Na]+

445.98940

207.2

[M-H]-

421.99290

206.3

[M+NH4]+

441.03400

209.8

[M+K]+

461.96334

201.1

[M+H-H2O]+

405.99744

193.1

[M+HCOO]-

467.99838

203.0

[M+CH3COO]-

482.01403

217.0

[M+Na-2H]-

443.97485

190.0

[M]+

422.99963

204.7

[M]-

423.00073

204.7

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

Schembl29465907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe