CID 458236

2-(2,3-cresotyl)veratric acid

Structural Information

Molecular Formula
C17H16O6
SMILES
CC1=C(C(=CC=C1)C(=O)C2=C(C=CC(=C2OC)OC)C(=O)O)O
InChI
InChI=1S/C17H16O6/c1-9-5-4-6-11(14(9)18)15(19)13-10(17(20)21)7-8-12(22-2)16(13)23-3/h4-8,18H,1-3H3,(H,20,21)
InChIKey
JHDYCFRRWBTSJF-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-3-methylbenzoyl)-3,4-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.0947 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 168.3
[M+Na]+ 339.08392 176.5
[M-H]- 315.08742 173.3
[M+NH4]+ 334.12852 181.6
[M+K]+ 355.05786 174.3
[M+H-H2O]+ 299.09196 161.0
[M+HCOO]- 361.09290 188.1
[M+CH3COO]- 375.10855 205.1
[M+Na-2H]- 337.06937 168.2
[M]+ 316.09415 172.7
[M]- 316.09525 172.7
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

patents stripe