CID 3021966

4-benzyl-2,6-dihydroxybenzoic acid

Structural Information

Molecular Formula
C14H12O4
SMILES
C1=CC=C(C=C1)CC2=CC(=C(C(=C2)O)C(=O)O)O
InChI
InChI=1S/C14H12O4/c15-11-7-10(6-9-4-2-1-3-5-9)8-12(16)13(11)14(17)18/h1-5,7-8,15-16H,6H2,(H,17,18)
InChIKey
VKQHNTWOYCSEFP-UHFFFAOYSA-N
Compound name
4-benzyl-2,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

244.07356 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.080836 152.1
[M+Na]+ 267.062778 159.9
[M-H]- 243.066284 155.6
[M+NH4]+ 262.107383 167.5
[M+K]+ 283.036718 155.8
[M+H-H2O]+ 227.070820 145.6
[M+HCOO]- 289.071761 172.0
[M+CH3COO]- 303.087411 186.5
[M+Na-2H]- 265.048226 155.5
[M]+ 244.07301142 151.3
[M]- 244.07410858 151.3
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