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]+ 202.08626 141.1
[M+Na]+ 224.06820 148.9
[M-H]- 200.07170 145.7
[M+NH4]+ 219.11280 151.9
[M+K]+ 240.04214 149.3
[M+H-H2O]+ 184.07624 124.2
[M+HCOO]- 246.07718 157.9
[M+CH3COO]- 260.09283 198.2
[M+Na-2H]- 222.05365 144.2
[M]+ 201.07843 142.6
[M]- 201.07953 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.