CID 86131868

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

Structural Information

Molecular Formula
C11H15NO
SMILES
CCC1CC2=C(C1=O)NCCC=C2
InChI
InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3
InChIKey
PESXRLFXJXVCHS-UHFFFAOYSA-N
Compound name
7-ethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

177.11537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.12265 136.5
[M+Na]+ 200.10459 142.5
[M-H]- 176.10809 139.5
[M+NH4]+ 195.14919 156.4
[M+K]+ 216.07853 142.4
[M+H-H2O]+ 160.11263 131.2
[M+HCOO]- 222.11357 155.2
[M+CH3COO]- 236.12922 180.8
[M+Na-2H]- 198.09004 140.2
[M]+ 177.11482 130.9
[M]- 177.11592 130.9
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