CID 245800

Nsc58036

Structural Information

Molecular Formula
C16H27NO
SMILES
CC(=CC1C(C1(C)C)C(=O)N2CCCCCC2)C
InChI
InChI=1S/C16H27NO/c1-12(2)11-13-14(16(13,3)4)15(18)17-9-7-5-6-8-10-17/h11,13-14H,5-10H2,1-4H3
InChIKey
RGRKZAPCDKLLRJ-UHFFFAOYSA-N
Compound name
azepan-1-yl-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.20926 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.21654 152.9
[M+Na]+ 272.19848 156.9
[M-H]- 248.20198 158.9
[M+NH4]+ 267.24308 165.1
[M+K]+ 288.17242 158.4
[M+H-H2O]+ 232.20652 146.6
[M+HCOO]- 294.20746 168.0
[M+CH3COO]- 308.22311 200.6
[M+Na-2H]- 270.18393 152.8
[M]+ 249.20871 149.5
[M]- 249.20981 149.5
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

No patent data available for this compound.