CID 586595

14180-12-2

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

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

InChI

InChI=1S/C12H14O5/c1-2-3-8-16-12(15)17-10-6-4-9(5-7-10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

InChIKey

GNBKEARJFHTJMV-UHFFFAOYSA-N

Compound name

4-butoxycarbonyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 238.08412 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]+	239.09140	152.0
[M+Na]+	261.07334	162.2
[M+NH4]+	256.11794	157.7
[M+K]+	277.04728	158.1
[M-H]-	237.07684	151.3
[M+Na-2H]-	259.05879	155.9
[M]+	238.08357	152.9
[M]-	238.08467	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe