CID 12657

2-azacyclooctanone

Structural Information

Molecular Formula
C7H13NO
SMILES
C1CCCNC(=O)CC1
InChI
InChI=1S/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)
InChIKey
CJYXCQLOZNIMFP-UHFFFAOYSA-N
Compound name
azocan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

8844
Patents

127.09972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 138.0
[M+Na]+ 150.088938 142.2
[M-H]- 126.092444 138.5
[M+NH4]+ 145.133543 147.1
[M+K]+ 166.062878 142.6
[M+H-H2O]+ 110.096980 134.6
[M+HCOO]- 172.097921 146.4
[M+CH3COO]- 186.113571 215.3
[M+Na-2H]- 148.074386 139.3
[M]+ 127.09917142 135.1
[M]- 127.10026858 135.1
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