CID 19820

(4-acetoxybut-2-ynyl)trimethylammonium iodide

Structural Information

Molecular Formula
C9H16NO2
SMILES
CC(=O)OCC#CC[N+](C)(C)C
InChI
InChI=1S/C9H16NO2/c1-9(11)12-8-6-5-7-10(2,3)4/h7-8H2,1-4H3/q+1
InChIKey
UWAKJKBHXDYDNN-UHFFFAOYSA-N
Compound name
4-acetyloxybut-2-ynyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.1181 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.12538 138.8
[M+Na]+ 193.10732 147.4
[M-H]- 169.11082 140.1
[M+NH4]+ 188.15192 157.7
[M+K]+ 209.08126 142.2
[M+H-H2O]+ 153.11536 130.8
[M+HCOO]- 215.11630 156.4
[M+CH3COO]- 229.13195 185.9
[M+Na-2H]- 191.09277 145.7
[M]+ 170.11755 135.3
[M]- 170.11865 135.3
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.