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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09511 182.3
[M+Na]+ 378.07705 190.3
[M-H]- 354.08055 190.1
[M+NH4]+ 373.12165 195.4
[M+K]+ 394.05099 184.7
[M+H-H2O]+ 338.08509 174.6
[M+HCOO]- 400.08603 196.9
[M+CH3COO]- 414.10168 210.0
[M+Na-2H]- 376.06250 178.3
[M]+ 355.08728 184.6
[M]- 355.08838 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.