PubChemLite - 3-{5-[(z)-(3-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-methylbenzoic acid (C24H17FN2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C4F

InChI

InChI=1S/C24H17FN2O6S/c1-13-15(5-4-6-16(13)23(30)31)19-10-9-14(33-19)11-20-22(29)27(24(32)34-20)12-21(28)26-18-8-3-2-7-17(18)25/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11-

InChIKey

CKEJLGCKVZVXGD-JAIQZWGSSA-N

Compound name

3-[5-[(Z)-[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-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]+	481.08641	212.5
[M+Na]+	503.06835	219.9
[M-H]-	479.07185	223.7
[M+NH4]+	498.11295	220.4
[M+K]+	519.04229	215.2
[M+H-H2O]+	463.07639	204.5
[M+HCOO]-	525.07733	226.5
[M+CH3COO]-	539.09298	234.6
[M+Na-2H]-	501.05380	205.2
[M]+	480.07858	215.6
[M]-	480.07968	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08641

212.5

[M+Na]+

503.06835

219.9

[M-H]-

479.07185

223.7

[M+NH4]+

498.11295

220.4

[M+K]+

519.04229

215.2

[M+H-H2O]+

463.07639

204.5

[M+HCOO]-

525.07733

226.5

[M+CH3COO]-

539.09298

234.6

[M+Na-2H]-

501.05380

205.2

[M]+

480.07858

215.6

[M]-

480.07968

215.6

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

3-{5-[(z)-(3-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-2-methylbenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe