CID 116533

Thiocyanic acid, thiodi-2,1-ethanediyl ester

Structural Information

Molecular Formula

C₆H₈N₂S₃

SMILES

C(CSC#N)SCCSC#N

InChI

InChI=1S/C6H8N2S3/c7-5-10-3-1-9-2-4-11-6-8/h1-4H2

InChIKey

VWNYCCBDIVHXAQ-UHFFFAOYSA-N

Compound name

2-(2-thiocyanatoethylsulfanyl)ethyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.98495 Da
Monoisotopic Mass: 2.3
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]+	204.99223	157.2
[M+Na]+	226.97417	166.9
[M-H]-	202.97767	161.6
[M+NH4]+	222.01877	171.0
[M+K]+	242.94811	165.8
[M+H-H2O]+	186.98221	143.9
[M+HCOO]-	248.98315	158.6
[M+CH3COO]-	262.99880	215.9
[M+Na-2H]-	224.95962	156.4
[M]+	203.98440	152.5
[M]-	203.98550	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe