CID 13238736

91067-37-7

Structural Information

Molecular Formula
C21H12F6N4O2
SMILES
COC1=C(C=C(C=C1)C2=C(N=NC3=C(C=NN23)C4=CC=CC=C4)C(=O)C(C(F)(F)F)(F)F)F
InChI
InChI=1S/C21H12F6N4O2/c1-33-15-8-7-12(9-14(15)22)17-16(18(32)20(23,24)21(25,26)27)29-30-19-13(10-28-31(17)19)11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
CZVRFBUIVQHCCB-UHFFFAOYSA-N
Compound name
2,2,3,3,3-pentafluoro-1-[4-(3-fluoro-4-methoxyphenyl)-8-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.08646 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09374 194.5
[M+Na]+ 489.07568 201.5
[M+NH4]+ 484.12028 195.0
[M+K]+ 505.04962 198.9
[M-H]- 465.07918 189.4
[M+Na-2H]- 487.06113 197.3
[M]+ 466.08591 193.7
[M]- 466.08701 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.