CID 35721

3-ketobutyltrimethylammonium iodide

Structural Information

Molecular Formula
C7H16NO
SMILES
CC(=O)CC[N+](C)(C)C
InChI
InChI=1S/C7H16NO/c1-7(9)5-6-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey
NTWFHVOVQPKBES-UHFFFAOYSA-N
Compound name
trimethyl(3-oxobutyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

14
Patents

130.12318 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.13046 125.0
[M+Na]+ 153.11240 132.0
[M-H]- 129.11590 127.3
[M+NH4]+ 148.15700 147.8
[M+K]+ 169.08634 127.6
[M+H-H2O]+ 113.12044 123.8
[M+HCOO]- 175.12138 148.6
[M+CH3COO]- 189.13703 173.2
[M+Na-2H]- 151.09785 134.4
[M]+ 130.12263 125.7
[M]- 130.12373 125.7
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

patents stripe