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
1
Annotation Hits

0
References

13
Patents

155.13101 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 128.7
[M+Na]+ 178.12023 133.3
[M-H]- 154.12373 131.6
[M+NH4]+ 173.16483 147.3
[M+K]+ 194.09417 136.4
[M+H-H2O]+ 138.12827 123.0
[M+HCOO]- 200.12921 147.4
[M+CH3COO]- 214.14486 180.5
[M+Na-2H]- 176.10568 132.6
[M]+ 155.13046 123.3
[M]- 155.13156 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