CID 11184361

Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate

Structural Information

Molecular Formula
C13H18O5
SMILES
CC(C)(C(CC1=C(C=CC(=C1)C(=O)OC)O)O)O
InChI
InChI=1S/C13H18O5/c1-13(2,17)11(15)7-9-6-8(12(16)18-3)4-5-10(9)14/h4-6,11,14-15,17H,7H2,1-3H3
InChIKey
ABFHVQPVDSMGNR-UHFFFAOYSA-N
Compound name
methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

254.11542 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 156.6
[M+Na]+ 277.104638 162.7
[M-H]- 253.108144 156.4
[M+NH4]+ 272.149243 171.8
[M+K]+ 293.078578 161.1
[M+H-H2O]+ 237.112680 151.5
[M+HCOO]- 299.113621 173.0
[M+CH3COO]- 313.129271 189.2
[M+Na-2H]- 275.090086 158.4
[M]+ 254.11487142 157.9
[M]- 254.11596858 157.9
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