CID 3037957

Brn 2990864

Structural Information

Molecular Formula
C10H11N3O2S2
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)C2=NC(=S)NN2
InChI
InChI=1S/C10H11N3O2S2/c1-2-17(14,15)8-5-3-7(4-6-8)9-11-10(16)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,16)
InChIKey
MGQJKXDIJCHSHR-UHFFFAOYSA-N
Compound name
5-(4-ethylsulfonylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.02927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03655 159.2
[M+Na]+ 292.01849 170.4
[M+NH4]+ 287.06309 165.3
[M+K]+ 307.99243 163.5
[M-H]- 268.02199 159.2
[M+Na-2H]- 290.00394 163.5
[M]+ 269.02872 161.5
[M]- 269.02982 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.