CID 6448167

83376-85-6

Structural Information

Molecular Formula
C23H18F6N2O3S
SMILES
CC(=O)N1C(C2CS(=O)(=O)C/C(=C\C3=CC=CC=C3C(F)(F)F)/C2=N1)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C23H18F6N2O3S/c1-13(32)31-21(15-6-4-7-17(10-15)22(24,25)26)18-12-35(33,34)11-16(20(18)30-31)9-14-5-2-3-8-19(14)23(27,28)29/h2-10,18,21H,11-12H2,1H3/b16-9+
InChIKey
YHPKKYOZVPRNAI-CXUHLZMHSA-N
Compound name
1-[(7Z)-5,5-dioxo-3-[3-(trifluoromethyl)phenyl]-7-[[2-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.09424 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.10152 209.9
[M+Na]+ 539.08346 214.3
[M+NH4]+ 534.12806 211.2
[M+K]+ 555.05740 208.9
[M-H]- 515.08696 204.3
[M+Na-2H]- 537.06891 210.5
[M]+ 516.09369 208.9
[M]- 516.09479 208.9
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.