CID 11819444

7-tert-butylazepan-2-one

Structural Information

Molecular Formula
C10H19NO
SMILES
CC(C)(C)C1CCCCC(=O)N1
InChI
InChI=1S/C10H19NO/c1-10(2,3)8-6-4-5-7-9(12)11-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKey
MQPUJBKRHRLGRF-UHFFFAOYSA-N
Compound name
7-tert-butylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

169.14667 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.15395 134.6
[M+Na]+ 192.13589 138.0
[M-H]- 168.13939 136.0
[M+NH4]+ 187.18049 151.9
[M+K]+ 208.10983 140.4
[M+H-H2O]+ 152.14393 129.3
[M+HCOO]- 214.14487 150.1
[M+CH3COO]- 228.16052 179.4
[M+Na-2H]- 190.12134 138.8
[M]+ 169.14612 126.9
[M]- 169.14722 126.9
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