CID 161463

Chloroethylene bisthiocyanate

Structural Information

Molecular Formula

C₄H₃ClN₂S₂

SMILES

C(C(SC#N)Cl)SC#N

InChI

InChI=1S/C4H3ClN2S2/c5-4(9-3-7)1-8-2-6/h4H,1H2

InChIKey

SJCSGFWXVSRSQA-UHFFFAOYSA-N

Compound name

(1-chloro-2-thiocyanatoethyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 67
Patents: 177.94261 Da
Monoisotopic Mass: 2.4
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]+	178.94989	150.2
[M+Na]+	200.93183	160.7
[M-H]-	176.93533	154.7
[M+NH4]+	195.97643	165.2
[M+K]+	216.90577	159.3
[M+H-H2O]+	160.93987	137.7
[M+HCOO]-	222.94081	152.6
[M+CH3COO]-	236.95646	211.5
[M+Na-2H]-	198.91728	150.0
[M]+	177.94206	145.8
[M]-	177.94316	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe