CID 98432

5-tert-butylazepan-2-one

Structural Information

Molecular Formula
C10H19NO
SMILES
CC(C)(C)C1CCC(=O)NCC1
InChI
InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKey
UUFLMKKCFXJHER-UHFFFAOYSA-N
Compound name
5-tert-butylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

89
Patents

169.14667 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.15395 138.3
[M+Na]+ 192.13589 146.2
[M+NH4]+ 187.18049 145.1
[M+K]+ 208.10983 142.9
[M-H]- 168.13939 138.2
[M+Na-2H]- 190.12134 142.2
[M]+ 169.14612 139.3
[M]- 169.14722 139.3
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