CID 3085951

Benzoic acid, 4-hydroxy-3-methoxy-, 2(or 3)-methylbutyl ester

Structural Information

Molecular Formula
C13H18O4
SMILES
CC[C@@H](C)COC(=O)C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C13H18O4/c1-4-9(2)8-17-13(15)10-5-6-11(14)12(7-10)16-3/h5-7,9,14H,4,8H2,1-3H3/t9-/m1/s1
InChIKey
MGUNLPSBYNKZKS-SECBINFHSA-N
Compound name
[(2R)-2-methylbutyl] 4-hydroxy-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.127786 153.5
[M+Na]+ 261.109728 160.2
[M-H]- 237.113234 155.8
[M+NH4]+ 256.154333 170.8
[M+K]+ 277.083668 159.1
[M+H-H2O]+ 221.117770 147.4
[M+HCOO]- 283.118711 174.3
[M+CH3COO]- 297.134361 191.4
[M+Na-2H]- 259.095176 155.2
[M]+ 238.11996142 157.5
[M]- 238.12105858 157.5
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.