PubChemLite - 3-(5-{(z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-4-methylbenzoic acid (C21H19NO7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)N1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)C)/SC1=O

InChI

InChI=1S/C21H19NO7S/c1-4-28-20(26)12(3)22-18(23)17(30-21(22)27)10-14-7-8-16(29-14)15-9-13(19(24)25)6-5-11(15)2/h5-10,12H,4H2,1-3H3,(H,24,25)/b17-10-

InChIKey

NZKMTESAPSYWSY-YVLHZVERSA-N

Compound name

3-[5-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-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]+	430.09551	199.5
[M+Na]+	452.07745	206.5
[M-H]-	428.08095	208.7
[M+NH4]+	447.12205	210.1
[M+K]+	468.05139	204.2
[M+H-H2O]+	412.08549	193.9
[M+HCOO]-	474.08643	212.4
[M+CH3COO]-	488.10208	223.3
[M+Na-2H]-	450.06290	191.4
[M]+	429.08768	206.2
[M]-	429.08878	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.09551

199.5

[M+Na]+

452.07745

206.5

[M-H]-

428.08095

208.7

[M+NH4]+

447.12205

210.1

[M+K]+

468.05139

204.2

[M+H-H2O]+

412.08549

193.9

[M+HCOO]-

474.08643

212.4

[M+CH3COO]-

488.10208

223.3

[M+Na-2H]-

450.06290

191.4

[M]+

429.08768

206.2

[M]-

429.08878

206.2

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-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-4-methylbenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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