CID 11998646

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

Structural Information

Molecular Formula
C19H16F3N5O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)F)C=N3
InChI
InChI=1S/C19H16F3N5O/c1-12(27-18-5-3-14(20)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-2-15(21)7-17(16)22/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKey
XXOPOSUEJDZGPW-CWTRNNRKSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

387.1307 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13798 188.1
[M+Na]+ 410.11992 198.9
[M-H]- 386.12342 189.2
[M+NH4]+ 405.16452 196.7
[M+K]+ 426.09386 191.3
[M+H-H2O]+ 370.12796 175.2
[M+HCOO]- 432.12890 200.8
[M+CH3COO]- 446.14455 196.7
[M+Na-2H]- 408.10537 188.4
[M]+ 387.13015 187.8
[M]- 387.13125 187.8
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