CID 15637148

135569-29-8

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1CCC(C1)(C2=CC=C(C=C2)C#N)C(=O)O
InChI
InChI=1S/C13H13NO2/c14-9-10-3-5-11(6-4-10)13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-8H2,(H,15,16)
InChIKey
PMILUQHECXXKGR-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.09464 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 152.9
[M+Na]+ 238.083858 162.4
[M-H]- 214.087364 157.4
[M+NH4]+ 233.128463 172.1
[M+K]+ 254.057798 156.4
[M+H-H2O]+ 198.091900 140.7
[M+HCOO]- 260.092841 170.4
[M+CH3COO]- 274.108491 195.0
[M+Na-2H]- 236.069306 155.4
[M]+ 215.09409142 145.2
[M]- 215.09518858 145.2
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.