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 141.2
[M+Na]+ 212.06820 152.0
[M-H]- 188.07170 144.0
[M+NH4]+ 207.11280 158.9
[M+K]+ 228.04214 148.9
[M+H-H2O]+ 172.07624 129.7
[M+HCOO]- 234.07718 159.9
[M+CH3COO]- 248.09283 195.5
[M+Na-2H]- 210.05365 144.3
[M]+ 189.07843 137.4
[M]- 189.07953 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