CID 379160

Nsc663573

Structural Information

Molecular Formula
C12H21NO
SMILES
CC1(CCCCNC1=O)CCCC=C
InChI
InChI=1S/C12H21NO/c1-3-4-5-8-12(2)9-6-7-10-13-11(12)14/h3H,1,4-10H2,2H3,(H,13,14)
InChIKey
FAOGVEXBWUZQDE-UHFFFAOYSA-N
Compound name
3-methyl-3-pent-4-enylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.16231 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.169586 142.2
[M+Na]+ 218.151528 145.3
[M-H]- 194.155034 143.2
[M+NH4]+ 213.196133 160.0
[M+K]+ 234.125468 146.0
[M+H-H2O]+ 178.159570 136.3
[M+HCOO]- 240.160511 158.6
[M+CH3COO]- 254.176161 184.2
[M+Na-2H]- 216.136976 145.6
[M]+ 195.16176142 135.2
[M]- 195.16285858 135.2
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.