CID 5282146

2,3-dihydroxycinnamic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

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

InChI

InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+

InChIKey

SIUKXCMDYPYCLH-SNAWJCMRSA-N

Compound name

(E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 2717
Patents: 180.04225 Da
Monoisotopic Mass: 1.2
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]+	181.049526	135.0
[M+Na]+	203.031468	143.2
[M-H]-	179.034974	135.2
[M+NH4]+	198.076073	153.1
[M+K]+	219.005408	140.0
[M+H-H2O]+	163.039510	130.1
[M+HCOO]-	225.040451	155.3
[M+CH3COO]-	239.056101	172.7
[M+Na-2H]-	201.016916	139.1
[M]+	180.04170142	133.7
[M]-	180.04279858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe