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

41
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

No literature data available for this compound.

Patent stripe

patents stripe