CID 484072

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

Structural Information

Molecular Formula
C13H13F4N3O3S
SMILES
CCS(=O)(=O)C(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F
InChI
InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3
InChIKey
IXUDUJWKLANEIT-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-ethylsulfonyl-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

367.06137 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06865 178.0
[M+Na]+ 390.05059 187.8
[M-H]- 366.05409 175.4
[M+NH4]+ 385.09519 188.0
[M+K]+ 406.02453 182.5
[M+H-H2O]+ 350.05863 167.5
[M+HCOO]- 412.05957 185.1
[M+CH3COO]- 426.07522 207.3
[M+Na-2H]- 388.03604 180.2
[M]+ 367.06082 176.9
[M]- 367.06192 176.9
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

patents stripe