CID 117290057

1-(3-cyanophenyl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1CC(C1)(C2=CC=CC(=C2)C#N)C(=O)O
InChI
InChI=1S/C12H11NO2/c13-8-9-3-1-4-10(7-9)12(11(14)15)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,14,15)
InChIKey
DMKAIYMQWRFIHE-UHFFFAOYSA-N
Compound name
1-(3-cyanophenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.07898 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 143.9
[M+Na]+ 224.068198 152.1
[M-H]- 200.071704 148.8
[M+NH4]+ 219.112803 156.3
[M+K]+ 240.042138 151.7
[M+H-H2O]+ 184.076240 127.9
[M+HCOO]- 246.077181 160.8
[M+CH3COO]- 260.092831 196.8
[M+Na-2H]- 222.053646 148.4
[M]+ 201.07843142 145.4
[M]- 201.07952858 145.4
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

No patent data available for this compound.