CID 89410025

4-methyl-4-phenylazepane

Structural Information

Molecular Formula
C13H19N
SMILES
CC1(CCCNCC1)C2=CC=CC=C2
InChI
InChI=1S/C13H19N/c1-13(8-5-10-14-11-9-13)12-6-3-2-4-7-12/h2-4,6-7,14H,5,8-11H2,1H3
InChIKey
XROKUYOSRDIQDC-UHFFFAOYSA-N
Compound name
4-methyl-4-phenylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

189.15175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 143.0
[M+Na]+ 212.140968 146.0
[M-H]- 188.144474 147.0
[M+NH4]+ 207.185573 160.7
[M+K]+ 228.114908 146.1
[M+H-H2O]+ 172.149010 136.2
[M+HCOO]- 234.149951 160.0
[M+CH3COO]- 248.165601 153.6
[M+Na-2H]- 210.126416 148.6
[M]+ 189.15120142 133.5
[M]- 189.15229858 133.5
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

patents stripe