CID 3023704

Pentyl 4-methylsalicylate

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCCOC(=O)C1=C(C=C(C=C1)C)O

InChI

InChI=1S/C13H18O3/c1-3-4-5-8-16-13(15)11-7-6-10(2)9-12(11)14/h6-7,9,14H,3-5,8H2,1-2H3

InChIKey

VVBBTBUELOAEDJ-UHFFFAOYSA-N

Compound name

pentyl 2-hydroxy-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 222.1256 Da
Monoisotopic Mass: 5.1
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]+	223.132876	150.5
[M+Na]+	245.114818	157.7
[M-H]-	221.118324	152.8
[M+NH4]+	240.159423	168.6
[M+K]+	261.088758	155.4
[M+H-H2O]+	205.122860	144.6
[M+HCOO]-	267.123801	172.2
[M+CH3COO]-	281.139451	188.4
[M+Na-2H]-	243.100266	153.5
[M]+	222.12505142	153.7
[M]-	222.12614858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe