CID 66854174

4-(pentan-3-yloxy)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCC(CC)OC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C12H16O3/c1-3-10(4-2)15-11-7-5-9(6-8-11)12(13)14/h5-8,10H,3-4H2,1-2H3,(H,13,14)

InChIKey

IORPZOKHCNDOTA-UHFFFAOYSA-N

Compound name

4-pentan-3-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 208.10994 Da
Monoisotopic Mass: 3.8
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]+	209.11722	146.7
[M+Na]+	231.09916	157.9
[M+NH4]+	226.14376	153.9
[M+K]+	247.07310	152.7
[M-H]-	207.10266	147.4
[M+Na-2H]-	229.08461	151.7
[M]+	208.10939	148.3
[M]-	208.11049	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe