CID 6447794

2-(3-(3-thienyl)acrylamido)benzoic acid

Structural Information

Molecular Formula
C14H11NO3S
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)/C=C/C2=CSC=C2
InChI
InChI=1S/C14H11NO3S/c16-13(6-5-10-7-8-19-9-10)15-12-4-2-1-3-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)/b6-5+
InChIKey
SPGSTAICAUIWFY-AATRIKPKSA-N
Compound name
2-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.04596 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05324 162.3
[M+Na]+ 296.03518 168.9
[M-H]- 272.03868 168.0
[M+NH4]+ 291.07978 179.4
[M+K]+ 312.00912 164.2
[M+H-H2O]+ 256.04322 155.6
[M+HCOO]- 318.04416 181.0
[M+CH3COO]- 332.05981 193.2
[M+Na-2H]- 294.02063 162.1
[M]+ 273.04541 163.1
[M]- 273.04651 163.1
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

patents stripe