CID 98623

68983-70-0

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 143.0
[M+Na]+ 208.10967 155.0
[M+NH4]+ 203.15427 150.6
[M+K]+ 224.08361 144.2
[M-H]- 184.11317 139.9
[M+Na-2H]- 206.09512 149.4
[M]+ 185.11990 143.2
[M]- 185.12100 143.2
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