CID 559704

O-(n-butyl) s-[2-(diethylamino)ethyl]-methanephosphonothioate

Structural Information

Molecular Formula

C₁₁H₂₆NO₂PS

SMILES

CCCCOP(=O)(C)SCCN(CC)CC

InChI

InChI=1S/C11H26NO2PS/c1-5-8-10-14-15(4,13)16-11-9-12(6-2)7-3/h5-11H2,1-4H3

InChIKey

BTVFLPKWKJBKNN-UHFFFAOYSA-N

Compound name

2-[butoxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 267.14218 Da
Monoisotopic Mass: 1.9
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]+	268.14946	165.6
[M+Na]+	290.13140	170.0
[M-H]-	266.13490	165.4
[M+NH4]+	285.17600	183.8
[M+K]+	306.10534	169.1
[M+H-H2O]+	250.13944	156.8
[M+HCOO]-	312.14038	188.4
[M+CH3COO]-	326.15603	204.8
[M+Na-2H]-	288.11685	163.7
[M]+	267.14163	174.3
[M]-	267.14273	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe