CID 282185

1-ethyl-3,5,7-trimethyl-1,3-dihydro-2h-azepin-2-one

Structural Information

Molecular Formula
C11H17NO
SMILES
CCN1C(=CC(=CC(C1=O)C)C)C
InChI
InChI=1S/C11H17NO/c1-5-12-10(4)7-8(2)6-9(3)11(12)13/h6-7,9H,5H2,1-4H3
InChIKey
LLSOXXTUUXHDOC-UHFFFAOYSA-N
Compound name
1-ethyl-3,5,7-trimethyl-3H-azepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

179.13101 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.138286 132.3
[M+Na]+ 202.120228 140.0
[M-H]- 178.123734 136.5
[M+NH4]+ 197.164833 151.0
[M+K]+ 218.094168 142.7
[M+H-H2O]+ 162.128270 127.1
[M+HCOO]- 224.129211 153.3
[M+CH3COO]- 238.144861 187.6
[M+Na-2H]- 200.105676 136.0
[M]+ 179.13046142 131.2
[M]- 179.13155858 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe