CID 137273

2h-azepin-2-one, hexahydro-7-methyl-

Structural Information

Molecular Formula
C7H13NO
SMILES
CC1CCCCC(=O)N1
InChI
InChI=1S/C7H13NO/c1-6-4-2-3-5-7(9)8-6/h6H,2-5H2,1H3,(H,8,9)
InChIKey
JAWSTIJAWZBKOU-UHFFFAOYSA-N
Compound name
7-methylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

458
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

literature stripe

Patent stripe

patents stripe