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]+ 250.216536 152.9
[M+Na]+ 272.198478 156.9
[M-H]- 248.201984 158.9
[M+NH4]+ 267.243083 165.1
[M+K]+ 288.172418 158.4
[M+H-H2O]+ 232.206520 146.6
[M+HCOO]- 294.207461 168.0
[M+CH3COO]- 308.223111 200.6
[M+Na-2H]- 270.183926 152.8
[M]+ 249.20871142 149.5
[M]- 249.20980858 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.