CID 45454

Tl 273

Structural Information

Molecular Formula

C₄H₄N₂OS₂

SMILES

C(N=C=S)OCN=C=S

InChI

InChI=1S/C4H4N2OS2/c8-3-5-1-7-2-6-4-9/h1-2H2

InChIKey

HKNQJEYPYMYISH-UHFFFAOYSA-N

Compound name

isothiocyanato(isothiocyanatomethoxy)methane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 159.9765 Da
Monoisotopic Mass: 3.0
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]+	160.98378	128.3
[M+Na]+	182.96572	136.4
[M-H]-	158.96922	131.3
[M+NH4]+	178.01032	150.1
[M+K]+	198.93966	133.2
[M+H-H2O]+	142.97376	121.9
[M+HCOO]-	204.97470	146.6
[M+CH3COO]-	218.99035	181.9
[M+Na-2H]-	180.95117	131.6
[M]+	159.97595	131.7
[M]-	159.97705	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.