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]+ 190.08626 143.8
[M+Na]+ 212.06820 152.7
[M-H]- 188.07170 145.9
[M+NH4]+ 207.11280 160.8
[M+K]+ 228.04214 149.7
[M+H-H2O]+ 172.07624 131.7
[M+HCOO]- 234.07718 161.5
[M+CH3COO]- 248.09283 194.1
[M+Na-2H]- 210.05365 146.9
[M]+ 189.07843 138.7
[M]- 189.07953 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