CID 2872651

2-{[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid

Structural Information

Molecular Formula

C₁₉H₁₇NO₄S

SMILES

CCC1=CC=CC=C1N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C19H17NO4S/c1-2-12-7-3-5-9-14(12)20-17(21)11-16(18(20)22)25-15-10-6-4-8-13(15)19(23)24/h3-10,16H,2,11H2,1H3,(H,23,24)

InChIKey

OOADHYFCDHSJRX-UHFFFAOYSA-N

Compound name

2-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 355.08783 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

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]+	356.095106	182.3
[M+Na]+	378.077048	190.3
[M-H]-	354.080554	190.1
[M+NH4]+	373.121653	195.4
[M+K]+	394.050988	184.7
[M+H-H2O]+	338.085090	174.6
[M+HCOO]-	400.086031	196.9
[M+CH3COO]-	414.101681	210.0
[M+Na-2H]-	376.062496	178.3
[M]+	355.08728142	184.6
[M]-	355.08837858	184.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.