CID 3033998

American cyanamid cl-52107

Structural Information

Molecular Formula

C₆H₁₂NO₃PS₂

SMILES

COP(=O)(N=C1SCCCS1)OC

InChI

InChI=1S/C6H12NO3PS2/c1-9-11(8,10-2)7-6-12-4-3-5-13-6/h3-5H2,1-2H3

InChIKey

UHWCSLCPEUKMSE-UHFFFAOYSA-N

Compound name

N-dimethoxyphosphoryl-1,3-dithian-2-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.99962 Da
Monoisotopic Mass: 1.5
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]+	242.00690	143.9
[M+Na]+	263.98884	148.9
[M-H]-	239.99234	146.6
[M+NH4]+	259.03344	162.5
[M+K]+	279.96278	147.3
[M+H-H2O]+	223.99688	135.2
[M+HCOO]-	285.99782	161.9
[M+CH3COO]-	300.01347	190.3
[M+Na-2H]-	261.97429	144.3
[M]+	240.99907	145.7
[M]-	241.00017	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe