CID 23626371

3-phenylazepane

Structural Information

Molecular Formula
C12H17N
SMILES
C1CCNCC(C1)C2=CC=CC=C2
InChI
InChI=1S/C12H17N/c1-2-6-11(7-3-1)12-8-4-5-9-13-10-12/h1-3,6-7,12-13H,4-5,8-10H2
InChIKey
LLRVWGRIEDLUHM-UHFFFAOYSA-N
Compound name
3-phenylazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

175.1361 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe