CID 482326

Chembl294489

Structural Information

Molecular Formula
C20H16ClF2N5O2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C(=CC=C4)Cl
InChI
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-17-4-2-3-15(21)18(17)19(28)29)20(30,8-27-10-24-9-26-27)14-6-5-13(22)7-16(14)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1
InChIKey
ZNJIRGYJSYEIBA-MPBGBICISA-N
Compound name
5-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

431.09607 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.10335 199.1
[M+Na]+ 454.08529 211.1
[M-H]- 430.08879 200.8
[M+NH4]+ 449.12989 204.8
[M+K]+ 470.05923 201.9
[M+H-H2O]+ 414.09333 185.8
[M+HCOO]- 476.09427 207.0
[M+CH3COO]- 490.10992 207.0
[M+Na-2H]- 452.07074 201.3
[M]+ 431.09552 202.2
[M]- 431.09662 202.2
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.