CID 2063879

338393-13-8

Structural Information

Molecular Formula
C10H11N3O2S
SMILES
CC1=CC=C(C=C1)CS(=O)(=O)C2=NC=NN2
InChI
InChI=1S/C10H11N3O2S/c1-8-2-4-9(5-3-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
YYQTWXHTIYSIRV-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

237.0572 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.06448 151.5
[M+Na]+ 260.04642 161.8
[M-H]- 236.04992 153.9
[M+NH4]+ 255.09102 166.9
[M+K]+ 276.02036 157.1
[M+H-H2O]+ 220.05446 144.1
[M+HCOO]- 282.05540 166.9
[M+CH3COO]- 296.07105 183.4
[M+Na-2H]- 258.03187 155.1
[M]+ 237.05665 153.2
[M]- 237.05775 153.2
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

No patent data available for this compound.