CID 482334

(1r,2r)-6,7-difluoro-3-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]quinazolin-4(3h)-one

Structural Information

Molecular Formula
C20H15F4N5O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=CC(=C(C=C4C3=O)F)F
InChI
InChI=1S/C20H15F4N5O2/c1-11(29-10-26-18-6-17(24)16(23)5-13(18)19(29)30)20(31,7-28-9-25-8-27-28)14-3-2-12(21)4-15(14)22/h2-6,8-11,31H,7H2,1H3/t11-,20-/m1/s1
InChIKey
LYXHGZQLQDNXFE-BIBXISHDSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,7-difluoroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

433.11618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.12346 201.6
[M+Na]+ 456.10540 214.1
[M-H]- 432.10890 201.4
[M+NH4]+ 451.15000 206.6
[M+K]+ 472.07934 204.9
[M+H-H2O]+ 416.11344 186.9
[M+HCOO]- 478.11438 212.0
[M+CH3COO]- 492.13003 209.0
[M+Na-2H]- 454.09085 202.3
[M]+ 433.11563 200.9
[M]- 433.11673 200.9
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