CID 16488

5-carboxyvanillate

Structural Information

Molecular Formula
C9H8O6
SMILES
COC1=CC(=CC(=C1O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
InChIKey
NLSSJYQPZIQJNC-UHFFFAOYSA-N
Compound name
4-hydroxy-5-methoxybenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

22
Patents

212.03209 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03937 141.7
[M+Na]+ 235.02131 151.7
[M+NH4]+ 230.06591 146.6
[M+K]+ 250.99525 149.9
[M-H]- 211.02481 139.7
[M+Na-2H]- 233.00676 144.3
[M]+ 212.03154 142.1
[M]- 212.03264 142.1
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