CID 10796842

5,5-dimethylazepan-2-one

Structural Information

Molecular Formula
C8H15NO
SMILES
CC1(CCC(=O)NCC1)C
InChI
InChI=1S/C8H15NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H2,1-2H3,(H,9,10)
InChIKey
PLCFEDJJWIYOSK-UHFFFAOYSA-N
Compound name
5,5-dimethylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

141.11537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.12265 126.0
[M+Na]+ 164.10459 130.5
[M-H]- 140.10809 127.7
[M+NH4]+ 159.14919 146.0
[M+K]+ 180.07853 132.7
[M+H-H2O]+ 124.11263 120.9
[M+HCOO]- 186.11357 143.5
[M+CH3COO]- 200.12922 173.6
[M+Na-2H]- 162.09004 131.5
[M]+ 141.11482 118.3
[M]- 141.11592 118.3
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