CID 12348073

18761-61-0

Structural Information

Molecular Formula
C6H9NO
SMILES
C1CNC(=O)CC=C1
InChI
InChI=1S/C6H9NO/c8-6-4-2-1-3-5-7-6/h1-2H,3-5H2,(H,7,8)
InChIKey
ALECLTWKEFBVTA-UHFFFAOYSA-N
Compound name
1,2,3,6-tetrahydroazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

111.06841 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.07569 116.4
[M+Na]+ 134.05763 120.9
[M-H]- 110.06113 118.0
[M+NH4]+ 129.10223 135.4
[M+K]+ 150.03157 123.6
[M+H-H2O]+ 94.065670 110.9
[M+HCOO]- 156.06661 135.9
[M+CH3COO]- 170.08226 166.9
[M+Na-2H]- 132.04308 123.5
[M]+ 111.06786 108.8
[M]- 111.06896 108.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe