CID 1993

Methacholine

Structural Information

Molecular Formula
C8H18NO2
SMILES
CC(C[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
InChIKey
NZWOPGCLSHLLPA-UHFFFAOYSA-N
Compound name
2-acetyloxypropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7535
References

18199
Patents

160.13376 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.141036 132.9
[M+Na]+ 183.122978 139.3
[M-H]- 159.126484 135.1
[M+NH4]+ 178.167583 154.5
[M+K]+ 199.096918 135.5
[M+H-H2O]+ 143.131020 131.4
[M+HCOO]- 205.131961 155.5
[M+CH3COO]- 219.147611 178.1
[M+Na-2H]- 181.108426 140.6
[M]+ 160.13321142 134.6
[M]- 160.13430858 134.6
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