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]+ 188.070596 144.0
[M+Na]+ 210.052538 153.4
[M-H]- 186.056044 146.2
[M+NH4]+ 205.097143 161.1
[M+K]+ 226.026478 149.8
[M+H-H2O]+ 170.060580 132.0
[M+HCOO]- 232.061521 161.9
[M+CH3COO]- 246.077171 192.7
[M+Na-2H]- 208.037986 147.0
[M]+ 187.06277142 138.2
[M]- 187.06386858 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