CID 485888

1-(5-bromo-2-pyridyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C16H11BrF4N4O
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(C(C3=NC=C(C=C3)Br)(F)F)O
InChI
InChI=1S/C16H11BrF4N4O/c17-10-1-4-14(23-6-10)16(20,21)15(26,7-25-9-22-8-24-25)12-3-2-11(18)5-13(12)19/h1-6,8-9,26H,7H2
InChIKey
PVBIWYMFWKOZMN-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-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

142
Patents

430.00525 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01253 191.3
[M+Na]+ 452.99447 203.7
[M-H]- 428.99797 193.3
[M+NH4]+ 448.03907 200.9
[M+K]+ 468.96841 189.5
[M+H-H2O]+ 413.00251 185.5
[M+HCOO]- 475.00345 201.1
[M+CH3COO]- 489.01910 217.2
[M+Na-2H]- 450.97992 195.2
[M]+ 430.00470 205.4
[M]- 430.00580 205.4
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

patents stripe