CID 3088014

116850-69-2

Structural Information

Molecular Formula
C11H13N3O3S
SMILES
CN1C(=NN=C1S(=O)(=O)C)C2=CC=C(C=C2)OC
InChI
InChI=1S/C11H13N3O3S/c1-14-10(12-13-11(14)18(3,15)16)8-4-6-9(17-2)7-5-8/h4-7H,1-3H3
InChIKey
GNHBSIFYQATKHI-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.06775 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.07503 158.6
[M+Na]+ 290.05697 170.3
[M-H]- 266.06047 163.0
[M+NH4]+ 285.10157 174.0
[M+K]+ 306.03091 166.8
[M+H-H2O]+ 250.06501 151.1
[M+HCOO]- 312.06595 175.2
[M+CH3COO]- 326.08160 193.3
[M+Na-2H]- 288.04242 160.9
[M]+ 267.06720 164.6
[M]- 267.06830 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

literature stripe

Patent stripe

No patent data available for this compound.