CID 3505424

1-(p-toluenesulfonyl)-1,2,4-triazole

Structural Information

Molecular Formula
C9H9N3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=NC=N2
InChI
InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3
InChIKey
GFWABQNSSIQCLB-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

223.04155 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.048826 146.8
[M+Na]+ 246.030768 158.0
[M-H]- 222.034274 150.8
[M+NH4]+ 241.075373 163.6
[M+K]+ 262.004708 154.5
[M+H-H2O]+ 206.038810 139.3
[M+HCOO]- 268.039751 164.0
[M+CH3COO]- 282.055401 182.9
[M+Na-2H]- 244.016216 151.3
[M]+ 223.04100142 150.0
[M]- 223.04209858 150.0
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