CID 57635

Diethyl(2-hydroxyethyl)methylammonium bromide alpha-(1-hydroxybutyl)cyclohexaneacetate

Structural Information

Molecular Formula
C19H38NO3
SMILES
CCCC(C(C1CCCCC1)C(=O)OCC[N+](C)(CC)CC)O
InChI
InChI=1S/C19H38NO3/c1-5-11-17(21)18(16-12-9-8-10-13-16)19(22)23-15-14-20(4,6-2)7-3/h16-18,21H,5-15H2,1-4H3/q+1
InChIKey
UGIWEAVOAFHZIG-UHFFFAOYSA-N
Compound name
2-(2-cyclohexyl-3-hydroxyhexanoyl)oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.28516 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.29244 185.0
[M+Na]+ 351.27438 184.0
[M-H]- 327.27788 186.1
[M+NH4]+ 346.31898 198.1
[M+K]+ 367.24832 177.4
[M+H-H2O]+ 311.28242 180.9
[M+HCOO]- 373.28336 198.7
[M+CH3COO]- 387.29901 207.6
[M+Na-2H]- 349.25983 185.1
[M]+ 328.28461 182.8
[M]- 328.28571 182.8
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.