CID 1738

Homovanillic acid

Structural Information

Molecular Formula
C9H10O4
SMILES
COC1=C(C=CC(=C1)CC(=O)O)O
InChI
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey
QRMZSPFSDQBLIX-UHFFFAOYSA-N
Compound name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

6718
References

15103
Patents

182.0579 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 135.2
[M+Na]+ 205.047118 143.5
[M-H]- 181.050624 136.8
[M+NH4]+ 200.091723 154.1
[M+K]+ 221.021058 141.9
[M+H-H2O]+ 165.055160 130.1
[M+HCOO]- 227.056101 156.9
[M+CH3COO]- 241.071751 176.6
[M+Na-2H]- 203.032566 139.9
[M]+ 182.05735142 136.6
[M]- 182.05844858 136.6
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