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]+ 245.08084 152.1
[M+Na]+ 267.06278 159.9
[M-H]- 243.06628 155.6
[M+NH4]+ 262.10738 167.5
[M+K]+ 283.03672 155.8
[M+H-H2O]+ 227.07082 145.6
[M+HCOO]- 289.07176 172.0
[M+CH3COO]- 303.08741 186.5
[M+Na-2H]- 265.04823 155.5
[M]+ 244.07301 151.3
[M]- 244.07411 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