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]+ 202.08626 143.9
[M+Na]+ 224.06820 152.1
[M-H]- 200.07170 148.8
[M+NH4]+ 219.11280 156.3
[M+K]+ 240.04214 151.7
[M+H-H2O]+ 184.07624 127.9
[M+HCOO]- 246.07718 160.8
[M+CH3COO]- 260.09283 196.8
[M+Na-2H]- 222.05365 148.4
[M]+ 201.07843 145.4
[M]- 201.07953 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.