CID 485896

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

Structural Information

Molecular Formula
C14H9BrF4N4OS
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(C(C3=NC(=CS3)Br)(F)F)O
InChI
InChI=1S/C14H9BrF4N4OS/c15-11-4-25-12(22-11)14(18,19)13(24,5-23-7-20-6-21-23)9-2-1-8(16)3-10(9)17/h1-4,6-7,24H,5H2
InChIKey
KIVZEIXLNCSEAU-UHFFFAOYSA-N
Compound name
1-(4-bromo-1,3-thiazol-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

435.96167 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.96895 180.3
[M+Na]+ 458.95089 195.8
[M-H]- 434.95439 184.2
[M+NH4]+ 453.99549 193.1
[M+K]+ 474.92483 182.2
[M+H-H2O]+ 418.95893 177.0
[M+HCOO]- 480.95987 189.6
[M+CH3COO]- 494.97552 214.8
[M+Na-2H]- 456.93634 182.1
[M]+ 435.96112 198.7
[M]- 435.96222 198.7
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.