CID 904938

2-carboxycinnamic acid

Structural Information

Molecular Formula

C₁₀H₈O₄

SMILES

C1=CC=C(C(=C1)/C=C/C(=O)O)C(=O)O

InChI

InChI=1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+

InChIKey

SCWPNMHQRGNQHH-AATRIKPKSA-N

Compound name

2-[(E)-2-carboxyethenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 293
Patents: 192.04225 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	193.04953	139.9
[M+Na]+	215.03147	150.6
[M+NH4]+	210.07607	145.9
[M+K]+	231.00541	146.5
[M-H]-	191.03497	139.1
[M+Na-2H]-	213.01692	144.1
[M]+	192.04170	140.8
[M]-	192.04280	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe