CID 326378

51618-45-2

Structural Information

Molecular Formula

C₉H₁₀N₄O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)SC2=NN=NN2C

InChI

InChI=1S/C9H10N4O2S2/c1-7-3-5-8(6-4-7)17(14,15)16-9-10-11-12-13(9)2/h3-6H,1-2H3

InChIKey

HKWRBJZYIKUKHX-UHFFFAOYSA-N

Compound name

1-methyl-5-(4-methylphenyl)sulfonylsulfanyltetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 270.0245 Da
Monoisotopic Mass: 1.5
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]+	271.03178	157.6
[M+Na]+	293.01372	170.0
[M-H]-	269.01722	160.4
[M+NH4]+	288.05832	171.8
[M+K]+	308.98766	164.8
[M+H-H2O]+	253.02176	150.6
[M+HCOO]-	315.02270	168.2
[M+CH3COO]-	329.03835	191.7
[M+Na-2H]-	290.99917	158.9
[M]+	270.02395	162.4
[M]-	270.02505	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe