CID 3064724

Chf 1210

Structural Information

Molecular Formula
C12H11NO4S
SMILES
C1CSC(=O)C1NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H11NO4S/c14-10(13-9-5-6-18-12(9)17)7-3-1-2-4-8(7)11(15)16/h1-4,9H,5-6H2,(H,13,14)(H,15,16)
InChIKey
GXSYIWLCGRIIHE-UHFFFAOYSA-N
Compound name
2-[(2-oxothiolan-3-yl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

265.0409 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.04818 157.9
[M+Na]+ 288.03012 163.8
[M-H]- 264.03362 163.4
[M+NH4]+ 283.07472 175.3
[M+K]+ 304.00406 160.7
[M+H-H2O]+ 248.03816 151.8
[M+HCOO]- 310.03910 174.5
[M+CH3COO]- 324.05475 192.0
[M+Na-2H]- 286.01557 156.6
[M]+ 265.04035 157.2
[M]- 265.04145 157.2
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