CID 209622

20064-41-9

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=NC(=NS2)C

InChI

InChI=1S/C10H10N2O2S2/c1-7-3-5-9(6-4-7)16(13,14)10-11-8(2)12-15-10/h3-6H,1-2H3

InChIKey

WROYVBXJJPBMQQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.01837 Da
Monoisotopic Mass: 2.6
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]+	255.02565	153.9
[M+Na]+	277.00759	165.7
[M-H]-	253.01109	159.2
[M+NH4]+	272.05219	171.4
[M+K]+	292.98153	160.8
[M+H-H2O]+	237.01563	147.7
[M+HCOO]-	299.01657	166.7
[M+CH3COO]-	313.03222	188.9
[M+Na-2H]-	274.99304	155.2
[M]+	254.01782	158.3
[M]-	254.01892	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe