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

2
Patents

203.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 149.8
[M+Na]+ 226.083858 158.9
[M-H]- 202.087364 152.0
[M+NH4]+ 221.128463 166.4
[M+K]+ 242.057798 155.8
[M+H-H2O]+ 186.091900 138.0
[M+HCOO]- 248.092841 166.7
[M+CH3COO]- 262.108491 196.3
[M+Na-2H]- 224.069306 153.9
[M]+ 203.09409142 145.1
[M]- 203.09518858 145.1
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