CID 170913748

3-(2-cyanophenyl)cyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C12H11NO2
SMILES
C1C(CC1C(=O)O)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H11NO2/c13-7-8-3-1-2-4-11(8)9-5-10(6-9)12(14)15/h1-4,9-10H,5-6H2,(H,14,15)
InChIKey
YIJRANKYCQKSJJ-UHFFFAOYSA-N
Compound name
3-(2-cyanophenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.07898 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.086256 141.1
[M+Na]+ 224.068198 148.9
[M-H]- 200.071704 145.7
[M+NH4]+ 219.112803 151.9
[M+K]+ 240.042138 149.3
[M+H-H2O]+ 184.076240 124.2
[M+HCOO]- 246.077181 157.9
[M+CH3COO]- 260.092831 198.2
[M+Na-2H]- 222.053646 144.2
[M]+ 201.07843142 142.6
[M]- 201.07952858 142.6
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.