CID 1245

Vanillylmandelic acid

Structural Information

Molecular Formula
C9H10O5
SMILES
COC1=C(C=CC(=C1)C(C(=O)O)O)O
InChI
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
InChIKey
CGQCWMIAEPEHNQ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2089
References

3820
Patents

198.05283 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 138.8
[M+Na]+ 221.04205 146.1
[M-H]- 197.04555 138.9
[M+NH4]+ 216.08665 156.0
[M+K]+ 237.01599 144.8
[M+H-H2O]+ 181.05009 133.6
[M+HCOO]- 243.05103 158.0
[M+CH3COO]- 257.06668 177.4
[M+Na-2H]- 219.02750 141.6
[M]+ 198.05228 139.1
[M]- 198.05338 139.1
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.