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]+ 240.06889 150.8
[M+Na]+ 262.05083 158.2
[M-H]- 238.05433 157.7
[M+NH4]+ 257.09543 172.1
[M+K]+ 278.02477 155.2
[M+H-H2O]+ 222.05887 145.2
[M+HCOO]- 284.05981 170.1
[M+CH3COO]- 298.07546 186.8
[M+Na-2H]- 260.03628 153.2
[M]+ 239.06106 150.8
[M]- 239.06216 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.