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]+ 270.036546 158.1
[M+Na]+ 292.018488 169.2
[M-H]- 268.021994 159.2
[M+NH4]+ 287.063093 172.1
[M+K]+ 307.992428 161.6
[M+H-H2O]+ 252.026530 152.0
[M+HCOO]- 314.027471 166.8
[M+CH3COO]- 328.043121 186.1
[M+Na-2H]- 290.003936 158.5
[M]+ 269.02872142 158.5
[M]- 269.02981858 158.5
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.