CID 6482175

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

Structural Information

Molecular Formula
C14H15FN6OS
SMILES
CS[C@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)F)O)N3C=NC=N3
InChI
InChI=1S/C14H15FN6OS/c1-23-13(21-10-17-8-19-21)14(22,6-20-9-16-7-18-20)11-2-4-12(15)5-3-11/h2-5,7-10,13,22H,6H2,1H3/t13-,14+/m1/s1
InChIKey
NZRNPRKOXMHVBH-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(4-fluorophenyl)-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

334.1012 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10848 172.3
[M+Na]+ 357.09042 182.7
[M-H]- 333.09392 173.9
[M+NH4]+ 352.13502 181.6
[M+K]+ 373.06436 177.3
[M+H-H2O]+ 317.09846 162.1
[M+HCOO]- 379.09940 183.8
[M+CH3COO]- 393.11505 182.0
[M+Na-2H]- 355.07587 172.9
[M]+ 334.10065 175.3
[M]- 334.10175 175.3
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.