PubChemLite - Schembl14507110 (C24H18N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=O

InChI

InChI=1S/C24H18N2O6S/c1-14-5-7-17(8-6-14)25-21(27)13-26-22(28)20(33-24(26)31)12-18-9-10-19(32-18)15-3-2-4-16(11-15)23(29)30/h2-12H,13H2,1H3,(H,25,27)(H,29,30)/b20-12-

InChIKey

RKNXSRZNFGBGMM-NDENLUEZSA-N

Compound name

3-[5-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-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]+	463.09584	209.9
[M+Na]+	485.07778	216.4
[M-H]-	461.08128	222.1
[M+NH4]+	480.12238	218.3
[M+K]+	501.05172	212.2
[M+H-H2O]+	445.08582	202.5
[M+HCOO]-	507.08676	224.9
[M+CH3COO]-	521.10241	230.6
[M+Na-2H]-	483.06323	203.6
[M]+	462.08801	213.4
[M]-	462.08911	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.09584

209.9

[M+Na]+

485.07778

216.4

[M-H]-

461.08128

222.1

[M+NH4]+

480.12238

218.3

[M+K]+

501.05172

212.2

[M+H-H2O]+

445.08582

202.5

[M+HCOO]-

507.08676

224.9

[M+CH3COO]-

521.10241

230.6

[M+Na-2H]-

483.06323

203.6

[M]+

462.08801

213.4

[M]-

462.08911

213.4

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

Schembl14507110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe