PubChemLite - Nb-224 (C23H16ClNO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S)C

InChI

InChI=1S/C23H16ClNO4S2/c1-12-3-7-18(13(2)9-12)25-21(26)20(31-23(25)30)11-15-5-8-19(29-15)14-4-6-17(24)16(10-14)22(27)28/h3-11H,1-2H3,(H,27,28)/b20-11-

InChIKey

NNPQULVTUPIGQJ-JAIQZWGSSA-N

Compound name

2-chloro-5-[5-[(Z)-[3-(2,4-dimethylphenyl)-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]+	470.02822	211.2
[M+Na]+	492.01016	222.5
[M-H]-	468.01366	224.0
[M+NH4]+	487.05476	222.3
[M+K]+	507.98410	215.0
[M+H-H2O]+	452.01820	206.6
[M+HCOO]-	514.01914	216.8
[M+CH3COO]-	528.03479	221.0
[M+Na-2H]-	489.99561	202.4
[M]+	469.02039	217.9
[M]-	469.02149	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.02822

211.2

[M+Na]+

492.01016

222.5

[M-H]-

468.01366

224.0

[M+NH4]+

487.05476

222.3

[M+K]+

507.98410

215.0

[M+H-H2O]+

452.01820

206.6

[M+HCOO]-

514.01914

216.8

[M+CH3COO]-

528.03479

221.0

[M+Na-2H]-

489.99561

202.4

[M]+

469.02039

217.9

[M]-

469.02149

217.9

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

Nb-224

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe