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]+ 204.13829 144.8
[M+Na]+ 226.12023 148.9
[M-H]- 202.12373 149.2
[M+NH4]+ 221.16483 162.2
[M+K]+ 242.09417 149.2
[M+H-H2O]+ 186.12827 138.2
[M+HCOO]- 248.12921 162.2
[M+CH3COO]- 262.14486 155.7
[M+Na-2H]- 224.10568 149.8
[M]+ 203.13046 136.4
[M]- 203.13156 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.