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]+ 196.16959 142.2
[M+Na]+ 218.15153 145.3
[M-H]- 194.15503 143.2
[M+NH4]+ 213.19613 160.0
[M+K]+ 234.12547 146.0
[M+H-H2O]+ 178.15957 136.3
[M+HCOO]- 240.16051 158.6
[M+CH3COO]- 254.17616 184.2
[M+Na-2H]- 216.13698 145.6
[M]+ 195.16176 135.2
[M]- 195.16286 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.