CID 178033

159939-87-4

Structural Information

Molecular Formula

C₁₁H₂₆NO₂PS

SMILES

CCN(CC)CCSP(=O)(C)OCC(C)C

InChI

InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

InChIKey

MNLAVFKVRUQAKW-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 53
References: 300
Patents: 267.14218 Da
Monoisotopic Mass: 2.0
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]+	268.149456	165.7
[M+Na]+	290.131398	169.8
[M-H]-	266.134904	165.6
[M+NH4]+	285.176003	183.8
[M+K]+	306.105338	169.4
[M+H-H2O]+	250.139440	157.0
[M+HCOO]-	312.140381	187.4
[M+CH3COO]-	326.156031	205.5
[M+Na-2H]-	288.116846	162.7
[M]+	267.14163142	173.8
[M]-	267.14272858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe