CID 120824

((dimethylamino)methyl)ethylene thiocyanate

Structural Information

Molecular Formula

C₇H₁₁N₃S₂

SMILES

CN(C)CC(CSC#N)SC#N

InChI

InChI=1S/C7H11N3S2/c1-10(2)3-7(12-6-9)4-11-5-8/h7H,3-4H2,1-2H3

InChIKey

BBTGNBWDYMCHGL-UHFFFAOYSA-N

Compound name

[1-(dimethylamino)-3-thiocyanatopropan-2-yl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 201.03944 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]+	202.04672	152.8
[M+Na]+	224.02866	158.8
[M+NH4]+	219.07326	154.0
[M+K]+	240.00260	148.3
[M-H]-	200.03216	142.9
[M+Na-2H]-	222.01411	151.2
[M]+	201.03889	150.1
[M]-	201.03999	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe