CID 643302

33405-06-0

Structural Information

Molecular Formula
C12H9NO3S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=CC=CS2
InChI
InChI=1S/C12H9NO3S/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKey
OGUBBDMPILZTQG-UHFFFAOYSA-N
Compound name
2-(thiophene-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

247.03032 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.037596 153.7
[M+Na]+ 270.019538 160.9
[M-H]- 246.023044 159.7
[M+NH4]+ 265.064143 172.0
[M+K]+ 285.993478 157.2
[M+H-H2O]+ 230.027580 147.4
[M+HCOO]- 292.028521 172.9
[M+CH3COO]- 306.044171 188.7
[M+Na-2H]- 268.004986 154.6
[M]+ 247.02977142 154.7
[M]- 247.03086858 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe