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]+ 190.15903 143.0
[M+Na]+ 212.14097 146.0
[M-H]- 188.14447 147.0
[M+NH4]+ 207.18557 160.7
[M+K]+ 228.11491 146.1
[M+H-H2O]+ 172.14901 136.2
[M+HCOO]- 234.14995 160.0
[M+CH3COO]- 248.16560 153.6
[M+Na-2H]- 210.12642 148.6
[M]+ 189.15120 133.5
[M]- 189.15230 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