CID 108405

3-ethylhexahydro-1-methyl-2h-azepin-2-one

Structural Information

Molecular Formula
C9H17NO
SMILES
CCC1CCCCN(C1=O)C
InChI
InChI=1S/C9H17NO/c1-3-8-6-4-5-7-10(2)9(8)11/h8H,3-7H2,1-2H3
InChIKey
TWJZVJYUCAHEGB-UHFFFAOYSA-N
Compound name
3-ethyl-1-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

155.13101 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.138286 128.7
[M+Na]+ 178.120228 133.3
[M-H]- 154.123734 131.6
[M+NH4]+ 173.164833 147.3
[M+K]+ 194.094168 136.4
[M+H-H2O]+ 138.128270 123.0
[M+HCOO]- 200.129211 147.4
[M+CH3COO]- 214.144861 180.5
[M+Na-2H]- 176.105676 132.6
[M]+ 155.13046142 123.3
[M]- 155.13155858 123.3
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