CID 2735654

3-4-tert-butylbenzoylacrylic acid

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

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

InChI

InChI=1S/C14H16O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-9H,1-3H3,(H,16,17)

InChIKey

APBQKTQKFFYBES-UHFFFAOYSA-N

Compound name

4-(4-tert-butylphenyl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 232.10994 Da
Monoisotopic Mass: 3.2
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]+	233.117216	152.0
[M+Na]+	255.099158	158.7
[M-H]-	231.102664	154.3
[M+NH4]+	250.143763	169.4
[M+K]+	271.073098	155.9
[M+H-H2O]+	215.107200	146.7
[M+HCOO]-	277.108141	171.2
[M+CH3COO]-	291.123791	189.1
[M+Na-2H]-	253.084606	154.9
[M]+	232.10939142	152.6
[M]-	232.11048858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe