CID 482351

Chembl55700

Structural Information

Molecular Formula
C21H19F2N5O2S
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)SC
InChI
InChI=1S/C21H19F2N5O2S/c1-13(28-12-25-19-8-15(31-2)4-5-16(19)20(28)29)21(30,9-27-11-24-10-26-27)17-6-3-14(22)7-18(17)23/h3-8,10-13,30H,9H2,1-2H3/t13-,21-/m1/s1
InChIKey
RFVVIFXWMZRBAV-LRTDBIEQSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-methylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

443.12274 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13002 204.4
[M+Na]+ 466.11196 216.0
[M-H]- 442.11546 206.4
[M+NH4]+ 461.15656 209.8
[M+K]+ 482.08590 207.2
[M+H-H2O]+ 426.12000 192.7
[M+HCOO]- 488.12094 212.4
[M+CH3COO]- 502.13659 212.0
[M+Na-2H]- 464.09741 204.5
[M]+ 443.12219 208.1
[M]- 443.12329 208.1
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.