CID 485890

2-(2,4-difluorophenyl)-1,1-difluoro-1-pyrimidin-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C15H11F4N5O
SMILES
C1=CN=C(N=C1)C(C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)(F)F
InChI
InChI=1S/C15H11F4N5O/c16-10-2-3-11(12(17)6-10)14(25,7-24-9-20-8-23-24)15(18,19)13-21-4-1-5-22-13/h1-6,8-9,25H,7H2
InChIKey
NINLIRIDFLAKHF-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-pyrimidin-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.08997 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09725 177.7
[M+Na]+ 376.07919 187.2
[M-H]- 352.08269 175.3
[M+NH4]+ 371.12379 184.3
[M+K]+ 392.05313 180.0
[M+H-H2O]+ 336.08723 163.5
[M+HCOO]- 398.08817 187.9
[M+CH3COO]- 412.10382 208.2
[M+Na-2H]- 374.06464 182.2
[M]+ 353.08942 172.7
[M]- 353.09052 172.7
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.