CID 2724213

St50826022

Structural Information

Molecular Formula
C11H13N3O3S
SMILES
CC1=CC(=C(C(=C1)C)OS(=O)(=O)N2C=NC=N2)C
InChI
InChI=1S/C11H13N3O3S/c1-8-4-9(2)11(10(3)5-8)17-18(15,16)14-7-12-6-13-14/h4-7H,1-3H3
InChIKey
FRTNEJMDKVCSMU-UHFFFAOYSA-N
Compound name
(2,4,6-trimethylphenyl) 1,2,4-triazole-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.06775 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.075026 158.6
[M+Na]+ 290.056968 170.3
[M-H]- 266.060474 163.0
[M+NH4]+ 285.101573 174.0
[M+K]+ 306.030908 166.8
[M+H-H2O]+ 250.065010 151.1
[M+HCOO]- 312.065951 175.2
[M+CH3COO]- 326.081601 193.3
[M+Na-2H]- 288.042416 160.9
[M]+ 267.06720142 164.6
[M]- 267.06829858 164.6
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

No patent data available for this compound.