CID 3034723

51988-14-8

Structural Information

Molecular Formula

C₉H₆N₂OS₃

SMILES

C1=CC=C(C=C1)C(=O)SC2=NNC(=S)S2

InChI

InChI=1S/C9H6N2OS3/c12-7(6-4-2-1-3-5-6)14-9-11-10-8(13)15-9/h1-5H,(H,10,13)

InChIKey

KIFSWJVHFMQPOS-UHFFFAOYSA-N

Compound name

S-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl) benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 253.96423 Da
Monoisotopic Mass: 3.3
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]+	254.97151	148.3
[M+Na]+	276.95345	159.6
[M+NH4]+	271.99805	156.7
[M+K]+	292.92739	150.0
[M-H]-	252.95695	150.8
[M+Na-2H]-	274.93890	153.3
[M]+	253.96368	151.9
[M]-	253.96478	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe