CID 53934976

3-methylazepan-4-one hydrochloride

Structural Information

Molecular Formula
C7H13NO
SMILES
CC1CNCCCC1=O
InChI
InChI=1S/C7H13NO/c1-6-5-8-4-2-3-7(6)9/h6,8H,2-5H2,1H3
InChIKey
ITSNSGVYIGJVRI-UHFFFAOYSA-N
Compound name
3-methylazepan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 121.9
[M+Na]+ 150.08894 125.9
[M-H]- 126.09244 123.4
[M+NH4]+ 145.13354 140.6
[M+K]+ 166.06288 128.6
[M+H-H2O]+ 110.09698 116.5
[M+HCOO]- 172.09792 139.7
[M+CH3COO]- 186.11357 171.1
[M+Na-2H]- 148.07439 126.9
[M]+ 127.09917 113.7
[M]- 127.10027 113.7
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