CID 125455712

2059947-46-3

Structural Information

Molecular Formula
C11H13NO3S
SMILES
C1CCS(=NC2=CC=CC(=C2)C(=O)O)(=O)C1
InChI
InChI=1S/C11H13NO3S/c13-11(14)9-4-3-5-10(8-9)12-16(15)6-1-2-7-16/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey
JOUFTNCORSKTPB-UHFFFAOYSA-N
Compound name
3-[(1-oxothiolan-1-ylidene)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 150.8
[M+Na]+ 262.050828 158.2
[M-H]- 238.054334 157.7
[M+NH4]+ 257.095433 172.1
[M+K]+ 278.024768 155.2
[M+H-H2O]+ 222.058870 145.2
[M+HCOO]- 284.059811 170.1
[M+CH3COO]- 298.075461 186.8
[M+Na-2H]- 260.036276 153.2
[M]+ 239.06106142 150.8
[M]- 239.06215858 150.8
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

No patent data available for this compound.