CID 22343997

2-(3-cyanophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC(C)(C1=CC=CC(=C1)C#N)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-11(2,10(13)14)9-5-3-4-8(6-9)7-12/h3-6H,1-2H3,(H,13,14)
InChIKey
RPYGNUJSGOMETM-UHFFFAOYSA-N
Compound name
2-(3-cyanophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

189.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 145.7
[M+Na]+ 212.068198 155.2
[M-H]- 188.071704 148.1
[M+NH4]+ 207.112803 162.9
[M+K]+ 228.042138 152.4
[M+H-H2O]+ 172.076240 134.2
[M+HCOO]- 234.077181 162.9
[M+CH3COO]- 248.092831 193.6
[M+Na-2H]- 210.053646 150.4
[M]+ 189.07843142 140.7
[M]- 189.07952858 140.7
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