CID 314012

2-cyano-3-(4-methylphenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C11H9NO2
SMILES
CC1=CC=C(C=C1)C=C(C#N)C(=O)O
InChI
InChI=1S/C11H9NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
VSMAAVBAABUVMQ-UHFFFAOYSA-N
Compound name
2-cyano-3-(4-methylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

140
Patents

187.06332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 144.0
[M+Na]+ 210.05254 153.4
[M-H]- 186.05604 146.2
[M+NH4]+ 205.09714 161.1
[M+K]+ 226.02648 149.8
[M+H-H2O]+ 170.06058 132.0
[M+HCOO]- 232.06152 161.9
[M+CH3COO]- 246.07717 192.7
[M+Na-2H]- 208.03799 147.0
[M]+ 187.06277 138.2
[M]- 187.06387 138.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe