CID 482355

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

Structural Information

Molecular Formula
C22H19F2N8O2
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)[N+]5=CN=CN5
InChI
InChI=1S/C22H18F2N8O2/c1-14(22(34,8-30-11-25-9-28-30)18-5-2-15(23)6-19(18)24)31-13-27-20-7-16(32-12-26-10-29-32)3-4-17(20)21(31)33/h2-7,9-14,34H,8H2,1H3/p+1/t14-,22-/m1/s1
InChIKey
NAHXGCWBLIBJDW-JLCFBVMHSA-O
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(1H-1,2,4-triazol-2-ium-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.1599 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16718 208.2
[M+Na]+ 488.14912 218.0
[M-H]- 464.15262 210.0
[M+NH4]+ 483.19372 208.1
[M+K]+ 504.12306 203.0
[M+H-H2O]+ 448.15716 196.6
[M+HCOO]- 510.15810 216.1
[M+CH3COO]- 524.17375 213.6
[M+Na-2H]- 486.13457 211.8
[M]+ 465.15935 206.5
[M]- 465.16045 206.5
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.