CID 95564

6315-32-8

Structural Information

Molecular Formula
C14H18N2
SMILES
CN1CCCC(CC1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2/c1-16-10-5-8-14(12-15,9-11-16)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3
InChIKey
OSTBUYKRALHHBD-UHFFFAOYSA-N
Compound name
1-methyl-4-phenylazepane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

214.147 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.154276 148.1
[M+Na]+ 237.136218 154.8
[M-H]- 213.139724 152.6
[M+NH4]+ 232.180823 163.9
[M+K]+ 253.110158 152.8
[M+H-H2O]+ 197.144260 134.8
[M+HCOO]- 259.145201 163.2
[M+CH3COO]- 273.160851 157.8
[M+Na-2H]- 235.121666 152.6
[M]+ 214.14645142 137.0
[M]- 214.14754858 137.0
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