CID 487680

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

Structural Information

Molecular Formula
C15H17F4N3O3S
SMILES
CCCCS(=O)(=O)C([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F
InChI
InChI=1S/C15H17F4N3O3S/c1-2-3-6-26(24,25)15(18,19)14(23,8-22-10-20-9-21-22)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,23H,2-3,6,8H2,1H3/t14-/m0/s1
InChIKey
RGPDREAWGWPBKL-AWEZNQCLSA-N
Compound name
(2R)-1-butylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.09268 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09996 186.7
[M+Na]+ 418.08190 195.5
[M-H]- 394.08540 183.6
[M+NH4]+ 413.12650 195.5
[M+K]+ 434.05584 189.8
[M+H-H2O]+ 378.08994 175.7
[M+HCOO]- 440.09088 193.0
[M+CH3COO]- 454.10653 213.1
[M+Na-2H]- 416.06735 187.9
[M]+ 395.09213 186.1
[M]- 395.09323 186.1
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.