CID 12657

Hexahydroazocin-2(1h)-one

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

8950
Patents

127.09972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 138.0
[M+Na]+ 150.08894 142.2
[M-H]- 126.09244 138.5
[M+NH4]+ 145.13354 147.1
[M+K]+ 166.06288 142.6
[M+H-H2O]+ 110.09698 134.6
[M+HCOO]- 172.09792 146.4
[M+CH3COO]- 186.11357 215.3
[M+Na-2H]- 148.07439 139.3
[M]+ 127.09917 135.1
[M]- 127.10027 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