CID 4428838

2-phenylazepane

Structural Information

Molecular Formula
C12H17N
SMILES
C1CCC(NCC1)C2=CC=CC=C2
InChI
InChI=1S/C12H17N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKey
QFRVVKIFIHGQCH-UHFFFAOYSA-N
Compound name
2-phenylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

175.1361 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.14338 137.6
[M+Na]+ 198.12532 140.0
[M-H]- 174.12882 141.3
[M+NH4]+ 193.16992 153.9
[M+K]+ 214.09926 140.6
[M+H-H2O]+ 158.13336 130.9
[M+HCOO]- 220.13430 154.9
[M+CH3COO]- 234.14995 148.2
[M+Na-2H]- 196.11077 142.9
[M]+ 175.13555 127.6
[M]- 175.13665 127.6
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