CID 485892

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

Structural Information

Molecular Formula
C15H11F4N3OS
SMILES
C1=CSC(=C1)C(C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)(F)F
InChI
InChI=1S/C15H11F4N3OS/c16-10-3-4-11(12(17)6-10)14(23,7-22-9-20-8-21-22)15(18,19)13-2-1-5-24-13/h1-6,8-9,23H,7H2
InChIKey
ZPAWSSMQPQZNFC-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-thiophen-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

357.0559 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06318 173.9
[M+Na]+ 380.04512 185.3
[M-H]- 356.04862 175.5
[M+NH4]+ 375.08972 186.4
[M+K]+ 396.01906 179.0
[M+H-H2O]+ 340.05316 163.1
[M+HCOO]- 402.05410 185.2
[M+CH3COO]- 416.06975 205.8
[M+Na-2H]- 378.03057 174.2
[M]+ 357.05535 173.3
[M]- 357.05645 173.3
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.