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

109
Patents

190.06299 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07027 140.8
[M+Na]+ 213.05221 152.3
[M+NH4]+ 208.09681 147.6
[M+K]+ 229.02615 147.2
[M-H]- 189.05571 141.0
[M+Na-2H]- 211.03766 145.8
[M]+ 190.06244 142.2
[M]- 190.06354 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe