CID 22772

Methylene dithiocyanate

Structural Information

Molecular Formula

C₃H₂N₂S₂

SMILES

C(SC#N)SC#N

InChI

InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

InChIKey

JWZXKXIUSSIAMR-UHFFFAOYSA-N

Compound name

thiocyanatomethyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 12
References: 9537
Patents: 129.96594 Da
Monoisotopic Mass: 1.7
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]+	130.973216	142.6
[M+Na]+	152.955158	153.1
[M-H]-	128.958664	147.0
[M+NH4]+	147.999763	158.3
[M+K]+	168.929098	152.9
[M+H-H2O]+	112.963200	129.2
[M+HCOO]-	174.964141	148.7
[M+CH3COO]-	188.979791	206.7
[M+Na-2H]-	150.940606	143.6
[M]+	129.96539142	137.3
[M]-	129.96648858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe