CID 487677

2-(2,4-difluorophenyl)-1-fluoro-1-methylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C12H12F3N3O3S
SMILES
CS(=O)(=O)C(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)F
InChI
InChI=1S/C12H12F3N3O3S/c1-22(20,21)11(15)12(19,5-18-7-16-6-17-18)9-3-2-8(13)4-10(9)14/h2-4,6-7,11,19H,5H2,1H3
InChIKey
YZLJOWHYUSAZNK-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-fluoro-1-methylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.05515 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06243 169.8
[M+Na]+ 358.04437 179.5
[M-H]- 334.04787 168.4
[M+NH4]+ 353.08897 181.0
[M+K]+ 374.01831 174.8
[M+H-H2O]+ 318.05241 160.0
[M+HCOO]- 380.05335 178.8
[M+CH3COO]- 394.06900 201.9
[M+Na-2H]- 356.02982 170.7
[M]+ 335.05460 169.6
[M]- 335.05570 169.6
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.