CID 19073796

Schembl8681423

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCC(C)COC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C13H18O3/c1-3-6-10(2)9-16-13(15)11-7-4-5-8-12(11)14/h4-5,7-8,10,14H,3,6,9H2,1-2H3

InChIKey

YWXALCBWOUVZOE-UHFFFAOYSA-N

Compound name

2-methylpentyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 222.1256 Da
Monoisotopic Mass: 4.8
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]+	223.13288	151.3
[M+Na]+	245.11482	162.3
[M+NH4]+	240.15942	158.3
[M+K]+	261.08876	156.9
[M-H]-	221.11832	152.0
[M+Na-2H]-	243.10027	156.0
[M]+	222.12505	152.9
[M]-	222.12615	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe