CID 735525

339105-87-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 151.4
[M+Na]+ 260.04642 163.5
[M+NH4]+ 255.09102 157.9
[M+K]+ 276.02036 158.3
[M-H]- 236.04992 151.8
[M+Na-2H]- 258.03187 157.8
[M]+ 237.05665 153.6
[M]- 237.05775 153.6
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

patents stripe