CID 22520

6-methylazepan-2-one

Structural Information

Molecular Formula
C7H13NO
SMILES
CC1CCCC(=O)NC1
InChI
InChI=1S/C7H13NO/c1-6-3-2-4-7(9)8-5-6/h6H,2-5H2,1H3,(H,8,9)
InChIKey
XDAWFENPCDYKEA-UHFFFAOYSA-N
Compound name
6-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

135
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 121.9
[M+Na]+ 150.088938 125.9
[M-H]- 126.092444 123.4
[M+NH4]+ 145.133543 140.6
[M+K]+ 166.062878 128.6
[M+H-H2O]+ 110.096980 116.5
[M+HCOO]- 172.097921 139.7
[M+CH3COO]- 186.113571 171.1
[M+Na-2H]- 148.074386 126.9
[M]+ 127.09917142 113.7
[M]- 127.10026858 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