CID 3073972

154106-12-4

Structural Information

Molecular Formula
C10H10FN3O2S
SMILES
CN1C(=NC(=N1)C2=CC(=CC=C2)F)S(=O)(=O)C
InChI
InChI=1S/C10H10FN3O2S/c1-14-10(17(2,15)16)12-9(13-14)7-4-3-5-8(11)6-7/h3-6H,1-2H3
InChIKey
MKEGAUDAHBKFIZ-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-1-methyl-5-methylsulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.04778 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05506 153.0
[M+Na]+ 278.03700 165.5
[M-H]- 254.04050 156.2
[M+NH4]+ 273.08160 169.0
[M+K]+ 294.01094 161.2
[M+H-H2O]+ 238.04504 144.9
[M+HCOO]- 300.04598 168.8
[M+CH3COO]- 314.06163 190.9
[M+Na-2H]- 276.02245 155.2
[M]+ 255.04723 156.4
[M]- 255.04833 156.4
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.