CID 21539919

3-(4-cyanophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC(CC1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-8(11(13)14)6-9-2-4-10(7-12)5-3-9/h2-5,8H,6H2,1H3,(H,13,14)
InChIKey
PODRKIBRUMPBFE-UHFFFAOYSA-N
Compound name
3-(4-cyanophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

189.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 143.8
[M+Na]+ 212.068198 152.7
[M-H]- 188.071704 145.9
[M+NH4]+ 207.112803 160.8
[M+K]+ 228.042138 149.7
[M+H-H2O]+ 172.076240 131.7
[M+HCOO]- 234.077181 161.5
[M+CH3COO]- 248.092831 194.1
[M+Na-2H]- 210.053646 146.9
[M]+ 189.07843142 138.7
[M]- 189.07952858 138.7
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