CID 308294

18015-03-7

Structural Information

Molecular Formula
C12H9NO2S
SMILES
C1=CSC(=C1)C=NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-8H,(H,14,15)
InChIKey
NFKOTVHQEVUACX-UHFFFAOYSA-N
Compound name
4-(thiophen-2-ylmethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

231.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04268 150.0
[M+Na]+ 254.02462 158.2
[M-H]- 230.02812 157.4
[M+NH4]+ 249.06922 169.8
[M+K]+ 269.99856 154.3
[M+H-H2O]+ 214.03266 143.4
[M+HCOO]- 276.03360 171.5
[M+CH3COO]- 290.04925 188.2
[M+Na-2H]- 252.01007 152.1
[M]+ 231.03485 152.0
[M]- 231.03595 152.0
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