CID 2732735

2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C12H11NO4S
SMILES
C1C(C(=O)N(C1=O)C2=CC=CC=C2)SCC(=O)O
InChI
InChI=1S/C12H11NO4S/c14-10-6-9(18-7-11(15)16)12(17)13(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKey
YTNPLWOAHMUJEA-UHFFFAOYSA-N
Compound name
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

265.0409 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04818 157.2
[M+Na]+ 288.03012 165.3
[M-H]- 264.03362 161.8
[M+NH4]+ 283.07472 174.0
[M+K]+ 304.00406 161.6
[M+H-H2O]+ 248.03816 150.9
[M+HCOO]- 310.03910 172.7
[M+CH3COO]- 324.05475 190.6
[M+Na-2H]- 286.01557 155.6
[M]+ 265.04035 158.9
[M]- 265.04145 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe