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 217.0
[M+Na]+ 539.08346 227.1
[M-H]- 515.08696 217.5
[M+NH4]+ 534.12806 225.8
[M+K]+ 555.05740 219.0
[M+H-H2O]+ 499.09150 204.0
[M+HCOO]- 561.09244 219.1
[M+CH3COO]- 575.10809 237.0
[M+Na-2H]- 537.06891 213.4
[M]+ 516.09369 211.5
[M]- 516.09479 211.5
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.