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]+ 239.12779 153.8
[M+Na]+ 261.10973 164.7
[M+NH4]+ 256.15433 160.2
[M+K]+ 277.08367 160.0
[M-H]- 237.11323 153.9
[M+Na-2H]- 259.09518 157.9
[M]+ 238.11996 155.2
[M]- 238.12106 155.2
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.