CID 362643

Nsc626856

Structural Information

Molecular Formula
C13H9NO3S
SMILES
C1=CC=C(C(=C1)C(=O)O)N=CC(=O)C2=CC=CS2
InChI
InChI=1S/C13H9NO3S/c15-11(12-6-3-7-18-12)8-14-10-5-2-1-4-9(10)13(16)17/h1-8H,(H,16,17)
InChIKey
XEKNOZQMRONQBI-UHFFFAOYSA-N
Compound name
2-[(2-oxo-2-thiophen-2-ylethylidene)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0303 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.03758 157.6
[M+Na]+ 282.01952 165.1
[M-H]- 258.02302 164.9
[M+NH4]+ 277.06412 176.0
[M+K]+ 297.99346 161.5
[M+H-H2O]+ 242.02756 150.9
[M+HCOO]- 304.02850 178.2
[M+CH3COO]- 318.04415 193.3
[M+Na-2H]- 280.00497 158.3
[M]+ 259.02975 160.1
[M]- 259.03085 160.1
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.