CID 1514350

1-benzyl-hexahydro-4h-azepin-4-one

Structural Information

Molecular Formula
C13H17NO
SMILES
C1CC(=O)CCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKey
RRVIUDRKTCAHQZ-UHFFFAOYSA-N
Compound name
1-benzylazepan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

264
Patents

203.13101 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 143.3
[M+Na]+ 226.12023 146.8
[M-H]- 202.12373 148.6
[M+NH4]+ 221.16483 159.4
[M+K]+ 242.09417 148.1
[M+H-H2O]+ 186.12827 136.2
[M+HCOO]- 248.12921 162.1
[M+CH3COO]- 262.14486 186.6
[M+Na-2H]- 224.10568 147.8
[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

patents stripe