PubChemLite - Mls000690016 (C23H16ClNO5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S

InChI

InChI=1S/C23H16ClNO5S2/c1-29-15-5-2-13(3-6-15)12-25-21(26)20(32-23(25)31)11-16-7-9-19(30-16)14-4-8-18(24)17(10-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)/b20-11-

InChIKey

USOVNWYDGHTMKI-JAIQZWGSSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-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]+	486.02312	214.1
[M+Na]+	508.00506	224.3
[M-H]-	484.00856	226.5
[M+NH4]+	503.04966	224.1
[M+K]+	523.97900	217.4
[M+H-H2O]+	468.01310	209.2
[M+HCOO]-	530.01404	220.0
[M+CH3COO]-	544.02969	223.3
[M+Na-2H]-	505.99051	206.3
[M]+	485.01529	221.6
[M]-	485.01639	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.02312

214.1

[M+Na]+

508.00506

224.3

[M-H]-

484.00856

226.5

[M+NH4]+

503.04966

224.1

[M+K]+

523.97900

217.4

[M+H-H2O]+

468.01310

209.2

[M+HCOO]-

530.01404

220.0

[M+CH3COO]-

544.02969

223.3

[M+Na-2H]-

505.99051

206.3

[M]+

485.01529

221.6

[M]-

485.01639

221.6

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

Mls000690016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe