CID 98623

1-(4-methylphenyl)cyclopentane-1-carbonitrile

Structural Information

Molecular Formula
C13H15N
SMILES
CC1=CC=C(C=C1)C2(CCCC2)C#N
InChI
InChI=1S/C13H15N/c1-11-4-6-12(7-5-11)13(10-14)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
InChIKey
GTHMJIFNCGSBJT-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

185.12045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.12773 144.6
[M+Na]+ 208.10967 154.8
[M-H]- 184.11317 150.4
[M+NH4]+ 203.15427 165.9
[M+K]+ 224.08361 148.6
[M+H-H2O]+ 168.11771 132.3
[M+HCOO]- 230.11865 164.0
[M+CH3COO]- 244.13430 156.7
[M+Na-2H]- 206.09512 148.8
[M]+ 185.11990 137.3
[M]- 185.12100 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe