CID 462653

3-(azidomethyl)-6-(chloromethyl)dithiine

Structural Information

Molecular Formula

C₆H₆ClN₃S₂

SMILES

C1=C(SSC(=C1)CCl)CN=[N+]=[N-]

InChI

InChI=1S/C6H6ClN3S2/c7-3-5-1-2-6(12-11-5)4-9-10-8/h1-2H,3-4H2

InChIKey

CAHUKOQSIJMXQE-UHFFFAOYSA-N

Compound name

3-(azidomethyl)-6-(chloromethyl)dithiine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 218.96916 Da
Monoisotopic Mass: 2.8
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]+	219.97644	138.5
[M+Na]+	241.95838	145.6
[M-H]-	217.96188	144.1
[M+NH4]+	237.00298	158.0
[M+K]+	257.93232	136.0
[M+H-H2O]+	201.96642	137.1
[M+HCOO]-	263.96736	152.9
[M+CH3COO]-	277.98301	186.5
[M+Na-2H]-	239.94383	143.7
[M]+	218.96861	137.6
[M]-	218.96971	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe