CID 22709314

2-(4-cyano-2,6-dimethylphenyl)acetic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=CC(=CC(=C1CC(=O)O)C)C#N
InChI
InChI=1S/C11H11NO2/c1-7-3-9(6-12)4-8(2)10(7)5-11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
InChIKey
JFEIHSUESSYCAW-UHFFFAOYSA-N
Compound name
2-(4-cyano-2,6-dimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

189.07898 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 139.8
[M+Na]+ 212.06820 151.7
[M+NH4]+ 207.11280 143.9
[M+K]+ 228.04214 143.2
[M-H]- 188.07170 133.8
[M+Na-2H]- 210.05365 142.8
[M]+ 189.07843 138.9
[M]- 189.07953 138.9
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