CID 86131865

7-ethyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1h)-one

Structural Information

Molecular Formula
C11H17NO
SMILES
CCC1CC2=C(C1=O)NCCCC2
InChI
InChI=1S/C11H17NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h8,12H,2-7H2,1H3
InChIKey
RXFDRMNPYAIRFJ-UHFFFAOYSA-N
Compound name
7-ethyl-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.13101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.13829 138.1
[M+Na]+ 202.12023 143.0
[M-H]- 178.12373 140.6
[M+NH4]+ 197.16483 157.7
[M+K]+ 218.09417 143.0
[M+H-H2O]+ 162.12827 132.6
[M+HCOO]- 224.12921 155.3
[M+CH3COO]- 238.14486 181.2
[M+Na-2H]- 200.10568 140.8
[M]+ 179.13046 131.1
[M]- 179.13156 131.1
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.