CID 485904

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

Structural Information

Molecular Formula
C18H12F4N4OS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F
InChI
InChI=1S/C18H12F4N4OS/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
AGVCVCMLFWJCJD-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-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

408.0668 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07408 189.0
[M+Na]+ 431.05602 201.3
[M-H]- 407.05952 190.5
[M+NH4]+ 426.10062 199.2
[M+K]+ 447.02996 193.6
[M+H-H2O]+ 391.06406 177.8
[M+HCOO]- 453.06500 197.8
[M+CH3COO]- 467.08065 198.0
[M+Na-2H]- 429.04147 189.9
[M]+ 408.06625 189.5
[M]- 408.06735 189.5
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.