CID 6482163

(1r,2s)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol

Structural Information

Molecular Formula
C15H15F3N6O2
SMILES
CO[C@H]([C@@](CN1C=NC=N1)(C2=CC=C(C=C2)C(F)(F)F)O)N3C=NC=N3
InChI
InChI=1S/C15H15F3N6O2/c1-26-13(24-10-20-8-22-24)14(25,6-23-9-19-7-21-23)11-2-4-12(5-3-11)15(16,17)18/h2-5,7-10,13,25H,6H2,1H3/t13-,14-/m1/s1
InChIKey
UEKAPTNIOMBBRU-ZIAGYGMSSA-N
Compound name
(1R,2S)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12085 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12813 177.9
[M+Na]+ 391.11007 186.5
[M-H]- 367.11357 176.6
[M+NH4]+ 386.15467 184.3
[M+K]+ 407.08401 181.7
[M+H-H2O]+ 351.11811 164.8
[M+HCOO]- 413.11905 189.5
[M+CH3COO]- 427.13470 209.3
[M+Na-2H]- 389.09552 181.2
[M]+ 368.12030 177.1
[M]- 368.12140 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.