CID 14609264

5-methyl-5-phenylazepan-2-one

Structural Information

Molecular Formula
C13H17NO
SMILES
CC1(CCC(=O)NCC1)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c1-13(11-5-3-2-4-6-11)8-7-12(15)14-10-9-13/h2-6H,7-10H2,1H3,(H,14,15)
InChIKey
BNJMNDMSROAXRX-UHFFFAOYSA-N
Compound name
5-methyl-5-phenylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 144.8
[M+Na]+ 226.120228 148.9
[M-H]- 202.123734 149.2
[M+NH4]+ 221.164833 162.2
[M+K]+ 242.094168 149.2
[M+H-H2O]+ 186.128270 138.2
[M+HCOO]- 248.129211 162.2
[M+CH3COO]- 262.144861 155.7
[M+Na-2H]- 224.105676 149.8
[M]+ 203.13046142 136.4
[M]- 203.13155858 136.4
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

No patent data available for this compound.