CID 5273666

3-(4h-[1,2,4]triazol-3-ylsulfanylmethyl)-thiobenzamide

Structural Information

Molecular Formula
C10H10N4S2
SMILES
C1=CC(=CC(=C1)C(=S)N)CSC2=NC=NN2
InChI
InChI=1S/C10H10N4S2/c11-9(15)8-3-1-2-7(4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14)
InChIKey
ZQAMKMMQTZTOLH-UHFFFAOYSA-N
Compound name
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.03468 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04196 149.8
[M+Na]+ 273.02390 159.3
[M-H]- 249.02740 151.3
[M+NH4]+ 268.06850 164.6
[M+K]+ 288.99784 152.3
[M+H-H2O]+ 233.03194 142.7
[M+HCOO]- 295.03288 160.2
[M+CH3COO]- 309.04853 160.6
[M+Na-2H]- 271.00935 149.6
[M]+ 250.03413 148.9
[M]- 250.03523 148.9
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.