CID 8468

Vanillic acid

Structural Information

Molecular Formula
C8H8O4
SMILES
COC1=C(C=CC(=C1)C(=O)O)O
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1109
References

23710
Patents

168.04225 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 130.6
[M+Na]+ 191.03147 139.2
[M-H]- 167.03497 132.3
[M+NH4]+ 186.07607 150.0
[M+K]+ 207.00541 137.9
[M+H-H2O]+ 151.03951 125.6
[M+HCOO]- 213.04045 152.6
[M+CH3COO]- 227.05610 173.6
[M+Na-2H]- 189.01692 135.8
[M]+ 168.04170 131.6
[M]- 168.04280 131.6
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

No patent data available for this compound.