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]+ 190.086256 141.2
[M+Na]+ 212.068198 152.0
[M-H]- 188.071704 144.0
[M+NH4]+ 207.112803 158.9
[M+K]+ 228.042138 148.9
[M+H-H2O]+ 172.076240 129.7
[M+HCOO]- 234.077181 159.9
[M+CH3COO]- 248.092831 195.5
[M+Na-2H]- 210.053646 144.3
[M]+ 189.07843142 137.4
[M]- 189.07952858 137.4
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