CID 16727945

(2r,3r)-3-(5-bromoindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C19H16BrF2N5O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)Br)C=N3
InChI
InChI=1S/C19H16BrF2N5O/c1-12(27-18-5-2-14(20)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-3-15(21)7-17(16)22/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKey
XOUJIMKNOTZERB-CWTRNNRKSA-N
Compound name
(2R,3R)-3-(5-bromoindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

447.05063 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05791 196.5
[M+Na]+ 470.03985 209.5
[M-H]- 446.04335 201.6
[M+NH4]+ 465.08445 207.1
[M+K]+ 486.01379 196.1
[M+H-H2O]+ 430.04789 192.3
[M+HCOO]- 492.04883 208.8
[M+CH3COO]- 506.06448 206.8
[M+Na-2H]- 468.02530 198.3
[M]+ 447.05008 215.5
[M]- 447.05118 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe