CID 6482173

(1r,2r)-2-(2,4-difluorophenyl)-1-methylsulfanyl-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C14H14F2N6OS
SMILES
CS[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC=N3
InChI
InChI=1S/C14H14F2N6OS/c1-24-13(22-9-18-7-20-22)14(23,5-21-8-17-6-19-21)11-3-2-10(15)4-12(11)16/h2-4,6-9,13,23H,5H2,1H3/t13-,14+/m1/s1
InChIKey
KBKPVKPJBMVAHR-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(2,4-difluorophenyl)-1-methylsulfanyl-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0918 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09908 174.6
[M+Na]+ 375.08102 185.8
[M-H]- 351.08452 175.2
[M+NH4]+ 370.12562 183.4
[M+K]+ 391.05496 179.9
[M+H-H2O]+ 335.08906 163.8
[M+HCOO]- 397.09000 185.0
[M+CH3COO]- 411.10565 184.0
[M+Na-2H]- 373.06647 174.0
[M]+ 352.09125 177.1
[M]- 352.09235 177.1
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.