CID 16727944

(2r,3r)-2-(2,4-difluorophenyl)-3-(1h-indazol-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C19H17F2N5O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=CC=CC=C4C=N3
InChI
InChI=1S/C19H17F2N5O/c1-13(26-18-5-3-2-4-14(18)9-23-26)19(27,10-25-12-22-11-24-25)16-7-6-15(20)8-17(16)21/h2-9,11-13,27H,10H2,1H3/t13-,19-/m1/s1
InChIKey
YKWWOKMXGYYNMA-BFUOFWGJSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-indazol-1-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

369.1401 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14738 184.8
[M+Na]+ 392.12932 194.7
[M-H]- 368.13282 186.8
[M+NH4]+ 387.17392 193.9
[M+K]+ 408.10326 187.6
[M+H-H2O]+ 352.13736 172.5
[M+HCOO]- 414.13830 198.6
[M+CH3COO]- 428.15395 193.7
[M+Na-2H]- 390.11477 186.4
[M]+ 369.13955 185.1
[M]- 369.14065 185.1
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