CID 485900

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

Structural Information

Molecular Formula
C18H12F4N4O2
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F
InChI
InChI=1S/C18H12F4N4O2/c19-11-5-6-12(13(20)7-11)17(27,8-26-10-23-9-24-26)18(21,22)16-25-14-3-1-2-4-15(14)28-16/h1-7,9-10,27H,8H2
InChIKey
XNUSOSGKGVGNPI-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.08963 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09691 185.2
[M+Na]+ 415.07885 196.4
[M-H]- 391.08235 186.9
[M+NH4]+ 410.12345 193.4
[M+K]+ 431.05279 190.5
[M+H-H2O]+ 375.08689 172.8
[M+HCOO]- 437.08783 197.2
[M+CH3COO]- 451.10348 194.3
[M+Na-2H]- 413.06430 188.7
[M]+ 392.08908 184.5
[M]- 392.09018 184.5
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.