CID 487679

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

Structural Information

Molecular Formula
C14H15F4N3O3S
SMILES
CCCS(=O)(=O)C([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)(F)F
InChI
InChI=1S/C14H15F4N3O3S/c1-2-5-25(23,24)14(17,18)13(22,7-21-9-19-8-20-21)11-4-3-10(15)6-12(11)16/h3-4,6,8-9,22H,2,5,7H2,1H3/t13-/m0/s1
InChIKey
CGKBFMJLEAUUMU-ZDUSSCGKSA-N
Compound name
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-propylsulfonyl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.07703 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08431 182.4
[M+Na]+ 404.06625 191.7
[M-H]- 380.06975 179.5
[M+NH4]+ 399.11085 191.7
[M+K]+ 420.04019 186.2
[M+H-H2O]+ 364.07429 171.6
[M+HCOO]- 426.07523 189.1
[M+CH3COO]- 440.09088 210.2
[M+Na-2H]- 402.05170 184.0
[M]+ 381.07648 181.5
[M]- 381.07758 181.5
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.