CID 6482140

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

Structural Information

Molecular Formula
C14H15FN6O2
SMILES
CO[C@H]([C@](CN1C=NC=N1)(C2=CC=C(C=C2)F)O)N3C=NC=N3
InChI
InChI=1S/C14H15FN6O2/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
PKNCEBXBOQMREV-KGLIPLIRSA-N
Compound name
(1R,2R)-2-(4-fluorophenyl)-1-methoxy-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

318.12405 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13133 168.4
[M+Na]+ 341.11327 177.1
[M-H]- 317.11677 169.3
[M+NH4]+ 336.15787 176.8
[M+K]+ 357.08721 172.8
[M+H-H2O]+ 301.12131 156.5
[M+HCOO]- 363.12225 184.1
[M+CH3COO]- 377.13790 177.9
[M+Na-2H]- 339.09872 172.1
[M]+ 318.12350 170.0
[M]- 318.12460 170.0
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.