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 149.8
[M+Na]+ 226.08386 158.9
[M-H]- 202.08736 152.0
[M+NH4]+ 221.12846 166.4
[M+K]+ 242.05780 155.8
[M+H-H2O]+ 186.09190 138.0
[M+HCOO]- 248.09284 166.7
[M+CH3COO]- 262.10849 196.3
[M+Na-2H]- 224.06931 153.9
[M]+ 203.09409 145.1
[M]- 203.09519 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