CID 3088003

4h-1,2,4-triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-

Structural Information

Molecular Formula
C8H9N3O2S2
SMILES
CN1C(=NN=C1S(=O)(=O)C)C2=CC=CS2
InChI
InChI=1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3
InChIKey
UVRYKOHAXXGPIY-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

243.01363 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02091 151.5
[M+Na]+ 266.00285 165.6
[M-H]- 242.00635 156.8
[M+NH4]+ 261.04745 170.3
[M+K]+ 281.97679 161.7
[M+H-H2O]+ 226.01089 145.9
[M+HCOO]- 288.01183 166.0
[M+CH3COO]- 302.02748 186.0
[M+Na-2H]- 263.98830 151.5
[M]+ 243.01308 158.1
[M]- 243.01418 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe