CID 716710

345991-75-5

Structural Information

Molecular Formula

C₉H₇ClN₂S₃

SMILES

C1=CC=C(C(=C1)CSC2=NNC(=S)S2)Cl

InChI

InChI=1S/C9H7ClN2S3/c10-7-4-2-1-3-6(7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)

InChIKey

BFPAFAVRAFFYQK-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 273.94598 Da
Monoisotopic Mass: 4.0
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]+	274.95326	153.2
[M+Na]+	296.93520	166.4
[M+NH4]+	291.97980	162.7
[M+K]+	312.90914	154.8
[M-H]-	272.93870	156.7
[M+Na-2H]-	294.92065	158.6
[M]+	273.94543	157.8
[M]-	273.94653	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe