CID 77876

4205-52-1

Structural Information

Molecular Formula

C₁₂H₂₀NOPS₂

SMILES

CCCCNP(=S)(OCC)SC1=CC=CC=C1

InChI

InChI=1S/C12H20NOPS2/c1-3-5-11-13-15(16,14-4-2)17-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,13,16)

InChIKey

GHUZYBDYQPFVHL-UHFFFAOYSA-N

Compound name

N-[ethoxy(phenylsulfanyl)phosphinothioyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 289.0724 Da
Monoisotopic Mass: 4.5
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]+	290.079676	161.1
[M+Na]+	312.061618	166.3
[M-H]-	288.065124	162.5
[M+NH4]+	307.106223	177.5
[M+K]+	328.035558	161.1
[M+H-H2O]+	272.069660	151.5
[M+HCOO]-	334.070601	179.2
[M+CH3COO]-	348.086251	202.0
[M+Na-2H]-	310.047066	160.1
[M]+	289.07185142	165.0
[M]-	289.07294858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe