CID 117291437

3-(4-cyanophenyl)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC(C)(CC1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C12H13NO2/c1-12(2,11(14)15)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey
DWZLPQVTESBUBN-UHFFFAOYSA-N
Compound name
3-(4-cyanophenyl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

203.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 146.1
[M+Na]+ 226.08386 156.9
[M+NH4]+ 221.12846 149.9
[M+K]+ 242.05780 148.9
[M-H]- 202.08736 139.4
[M+Na-2H]- 224.06931 149.0
[M]+ 203.09409 144.9
[M]- 203.09519 144.9
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