CID 452113

Cp66 (bromide)

Structural Information

Molecular Formula

C₂₅H₅₄NO₂S

SMILES

CCCCCCCCCCCCCCCCSCC(C[N+](C)(C)CCO)OCC

InChI

InChI=1S/C25H54NO2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24-25(28-6-2)23-26(3,4)20-21-27/h25,27H,5-24H2,1-4H3/q+1

InChIKey

PSXVQPPQMCVXIE-UHFFFAOYSA-N

Compound name

(2-ethoxy-3-hexadecylsulfanylpropyl)-(2-hydroxyethyl)-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 432.3875 Da
Monoisotopic Mass: 8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.39478	215.7
[M+Na]+	455.37672	213.8
[M-H]-	431.38022	212.7
[M+NH4]+	450.42132	238.5
[M+K]+	471.35066	203.7
[M+H-H2O]+	415.38476	210.1
[M+HCOO]-	477.38570	252.3
[M+CH3COO]-	491.40135	230.7
[M+Na-2H]-	453.36217	212.7
[M]+	432.38695	224.9
[M]-	432.38805	224.9

Literature stripe

literature stripe

Patent stripe

patents stripe