CID 209621

20064-40-8

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S₂

SMILES

CC1=NSC(=N1)S(=O)(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C9H7ClN2O2S2/c1-6-11-9(15-12-6)16(13,14)8-4-2-7(10)3-5-8/h2-5H,1H3

InChIKey

YVNAOILNFHJFAP-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-3-methyl-1,2,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.96375 Da
Monoisotopic Mass: 2.9
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]+	274.97103	155.8
[M+Na]+	296.95297	168.4
[M-H]-	272.95647	161.4
[M+NH4]+	291.99757	173.3
[M+K]+	312.92691	162.5
[M+H-H2O]+	256.96101	150.4
[M+HCOO]-	318.96195	164.3
[M+CH3COO]-	332.97760	189.7
[M+Na-2H]-	294.93842	157.1
[M]+	273.96320	161.5
[M]-	273.96430	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe