CID 492134

1-[(1r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-3-(4-fluorophenyl)imidazol-2-one

Structural Information

Molecular Formula
C21H18F3N5O2
SMILES
C[C@H](C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=CN(C3=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H18F3N5O2/c1-14(28-8-9-29(20(28)30)17-5-2-15(22)3-6-17)21(31,11-27-13-25-12-26-27)18-7-4-16(23)10-19(18)24/h2-10,12-14,31H,11H2,1H3/t14-,21?/m1/s1
InChIKey
KMCLYLDVELAZBS-CKAQCJTGSA-N
Compound name
1-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-(4-fluorophenyl)imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.14127 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.14855 196.4
[M+Na]+ 452.13049 207.0
[M-H]- 428.13399 200.1
[M+NH4]+ 447.17509 202.0
[M+K]+ 468.10443 199.1
[M+H-H2O]+ 412.13853 182.7
[M+HCOO]- 474.13947 210.2
[M+CH3COO]- 488.15512 204.6
[M+Na-2H]- 450.11594 194.6
[M]+ 429.14072 196.4
[M]- 429.14182 196.4
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

No patent data available for this compound.