CID 19844

Methyl vanillate

Structural Information

Molecular Formula
C9H10O4
SMILES
COC1=C(C=CC(=C1)C(=O)OC)O
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-N
Compound name
methyl 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

30
References

2286
Patents

182.0579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 134.6
[M+Na]+ 205.04712 143.4
[M-H]- 181.05062 137.7
[M+NH4]+ 200.09172 154.3
[M+K]+ 221.02106 142.7
[M+H-H2O]+ 165.05516 129.2
[M+HCOO]- 227.05610 157.8
[M+CH3COO]- 241.07175 178.5
[M+Na-2H]- 203.03257 139.8
[M]+ 182.05735 137.8
[M]- 182.05845 137.8
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