CID 164013

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

Structural Information

Molecular Formula
C10H11N3O2S
SMILES
CN1C(=NN=C1S(=O)(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)16(2,14)15/h3-7H,1-2H3
InChIKey
DPGDRICHXKQXEN-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

38
Patents

237.0572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06448 151.1
[M+Na]+ 260.04642 162.7
[M-H]- 236.04992 155.3
[M+NH4]+ 255.09102 167.6
[M+K]+ 276.02036 158.9
[M+H-H2O]+ 220.05446 143.7
[M+HCOO]- 282.05540 167.9
[M+CH3COO]- 296.07105 187.0
[M+Na-2H]- 258.03187 154.4
[M]+ 237.05665 155.1
[M]- 237.05775 155.1
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