CID 343883

5-phenylazepan-2-one

Structural Information

Molecular Formula
C12H15NO
SMILES
C1CC(=O)NCCC1C2=CC=CC=C2
InChI
InChI=1S/C12H15NO/c14-12-7-6-11(8-9-13-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,13,14)
InChIKey
STAHPHVAVALBIH-UHFFFAOYSA-N
Compound name
5-phenylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

189.11537 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.12265 139.8
[M+Na]+ 212.10459 143.3
[M-H]- 188.10809 144.0
[M+NH4]+ 207.14919 155.7
[M+K]+ 228.07853 144.1
[M+H-H2O]+ 172.11263 133.1
[M+HCOO]- 234.11357 157.5
[M+CH3COO]- 248.12922 150.7
[M+Na-2H]- 210.09004 144.4
[M]+ 189.11482 130.8
[M]- 189.11592 130.8
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