CID 12920957

N-hexyl-3-oxobutanamide

Structural Information

Molecular Formula
C10H19NO2
SMILES
CCCCCCNC(=O)CC(=O)C
InChI
InChI=1S/C10H19NO2/c1-3-4-5-6-7-11-10(13)8-9(2)12/h3-8H2,1-2H3,(H,11,13)
InChIKey
WKUJTXURFXTQIY-UHFFFAOYSA-N
Compound name
N-hexyl-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

185.14159 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.148866 145.7
[M+Na]+ 208.130808 150.5
[M-H]- 184.134314 145.4
[M+NH4]+ 203.175413 165.2
[M+K]+ 224.104748 149.9
[M+H-H2O]+ 168.138850 140.1
[M+HCOO]- 230.139791 168.1
[M+CH3COO]- 244.155441 187.2
[M+Na-2H]- 206.116256 148.3
[M]+ 185.14104142 147.7
[M]- 185.14213858 147.7
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