CID 436210

4-phenylazepane

Structural Information

Molecular Formula
C12H17N
SMILES
C1CC(CCNC1)C2=CC=CC=C2
InChI
InChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-3,5-6,12-13H,4,7-10H2
InChIKey
AHKQOPMYYACTFC-UHFFFAOYSA-N
Compound name
4-phenylazepane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

121
Patents

175.1361 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.143376 137.6
[M+Na]+ 198.125318 140.0
[M-H]- 174.128824 141.3
[M+NH4]+ 193.169923 153.9
[M+K]+ 214.099258 140.6
[M+H-H2O]+ 158.133360 130.9
[M+HCOO]- 220.134301 154.9
[M+CH3COO]- 234.149951 148.2
[M+Na-2H]- 196.110766 142.9
[M]+ 175.13555142 127.6
[M]- 175.13664858 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