CID 691105

Trans-3-(4-methylbenzoyl)acrylic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CC1=CC=C(C=C1)C(=O)C=CC(=O)O

InChI

InChI=1S/C11H10O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)

InChIKey

VNJMEFZKYZHWEO-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 117
Patents: 190.06299 Da
Monoisotopic Mass: 1.9
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]+	191.070266	139.0
[M+Na]+	213.052208	146.4
[M-H]-	189.055714	141.4
[M+NH4]+	208.096813	157.8
[M+K]+	229.026148	143.9
[M+H-H2O]+	173.060250	133.5
[M+HCOO]-	235.061191	160.7
[M+CH3COO]-	249.076841	180.4
[M+Na-2H]-	211.037656	142.6
[M]+	190.06244142	139.0
[M]-	190.06353858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe