CID 487676

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

Structural Information

Molecular Formula
C12H13F2N3O3S
SMILES
CS(=O)(=O)CC(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C12H13F2N3O3S/c1-21(19,20)6-12(18,5-17-8-15-7-16-17)10-3-2-9(13)4-11(10)14/h2-4,7-8,18H,5-6H2,1H3
InChIKey
OZCCWXHBCYDGLL-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-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

317.06458 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07186 168.7
[M+Na]+ 340.05380 178.8
[M-H]- 316.05730 168.6
[M+NH4]+ 335.09840 180.9
[M+K]+ 356.02774 173.9
[M+H-H2O]+ 300.06184 159.7
[M+HCOO]- 362.06278 179.8
[M+CH3COO]- 376.07843 198.4
[M+Na-2H]- 338.03925 171.0
[M]+ 317.06403 170.1
[M]- 317.06513 170.1
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.