CID 6428974

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

Structural Information

Molecular Formula
C9H13NO
SMILES
C1CCNC2=C(C1)CCC2=O
InChI
InChI=1S/C9H13NO/c11-8-5-4-7-3-1-2-6-10-9(7)8/h10H,1-6H2
InChIKey
XZTJVKYWRODILK-UHFFFAOYSA-N
Compound name
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

20
Patents

151.09972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.106996 129.6
[M+Na]+ 174.088938 134.5
[M-H]- 150.092444 132.1
[M+NH4]+ 169.133543 150.0
[M+K]+ 190.062878 134.8
[M+H-H2O]+ 134.096980 124.2
[M+HCOO]- 196.097921 147.4
[M+CH3COO]- 210.113571 141.5
[M+Na-2H]- 172.074386 133.9
[M]+ 151.09917142 121.5
[M]- 151.10026858 121.5
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