CID 111779

(4-hydroxyphenyl)methyl isovalerate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)CC(=O)OCC1=CC=C(C=C1)O

InChI

InChI=1S/C12H16O3/c1-9(2)7-12(14)15-8-10-3-5-11(13)6-4-10/h3-6,9,13H,7-8H2,1-2H3

InChIKey

FGBFWOSPOHGFLM-UHFFFAOYSA-N

Compound name

(4-hydroxyphenyl)methyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.10994 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.11722	146.8
[M+Na]+	231.09916	158.0
[M+NH4]+	226.14376	154.0
[M+K]+	247.07310	152.8
[M-H]-	207.10266	147.5
[M+Na-2H]-	229.08461	151.8
[M]+	208.10939	148.4
[M]-	208.11049	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe