CID 3048513

Tl 383

Structural Information

Molecular Formula

C₇H₁₁N₃S₂

SMILES

CN(CCSC#N)CCSC#N

InChI

InChI=1S/C7H11N3S2/c1-10(2-4-11-6-8)3-5-12-7-9/h2-5H2,1H3

InChIKey

GUVRZNZIUUSTKK-UHFFFAOYSA-N

Compound name

2-[methyl(2-thiocyanatoethyl)amino]ethyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	202.046716	156.2
[M+Na]+	224.028658	164.7
[M-H]-	200.032164	160.6
[M+NH4]+	219.073263	170.0
[M+K]+	240.002598	164.8
[M+H-H2O]+	184.036700	141.6
[M+HCOO]-	246.037641	162.0
[M+CH3COO]-	260.053291	219.4
[M+Na-2H]-	222.014106	155.8
[M]+	201.03889142	151.9
[M]-	201.03998858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.