CID 458221

6-(2-hydroxy-6-methylbenzyl)-o-veratric acid

Structural Information

Molecular Formula
C17H18O5
SMILES
CC1=C(C(=CC=C1)O)CC2=C(C(=C(C=C2)OC)OC)C(=O)O
InChI
InChI=1S/C17H18O5/c1-10-5-4-6-13(18)12(10)9-11-7-8-14(21-2)16(22-3)15(11)17(19)20/h4-8,18H,9H2,1-3H3,(H,19,20)
InChIKey
URVBJOJBDHXOMW-UHFFFAOYSA-N
Compound name
6-[(2-hydroxy-6-methylphenyl)methyl]-2,3-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 167.4
[M+Na]+ 325.10464 175.9
[M-H]- 301.10814 172.4
[M+NH4]+ 320.14924 181.6
[M+K]+ 341.07858 172.9
[M+H-H2O]+ 285.11268 160.1
[M+HCOO]- 347.11362 187.9
[M+CH3COO]- 361.12927 202.6
[M+Na-2H]- 323.09009 168.3
[M]+ 302.11487 171.7
[M]- 302.11597 171.7
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.