CID 13238738

91094-92-7

Structural Information

Molecular Formula
C19H9ClF4N4O
SMILES
C1=CC=C(C=C1)C2=C3N=NC(=C(N3N=C2)C4=CC(=C(C=C4)F)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C19H9ClF4N4O/c20-13-8-11(6-7-14(13)21)16-15(17(29)19(22,23)24)26-27-18-12(9-25-28(16)18)10-4-2-1-3-5-10/h1-9H
InChIKey
MSVFMVVWRQDUGK-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-4-fluorophenyl)-8-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0401 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.04738 193.0
[M+Na]+ 443.02932 206.5
[M-H]- 419.03282 194.6
[M+NH4]+ 438.07392 201.3
[M+K]+ 459.00326 196.8
[M+H-H2O]+ 403.03736 178.4
[M+HCOO]- 465.03830 201.8
[M+CH3COO]- 479.05395 201.8
[M+Na-2H]- 441.01477 194.7
[M]+ 420.03955 193.7
[M]- 420.04065 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.