CID 22618433

120068-68-0

Structural Information

Molecular Formula
C13H9Cl2F3N4O2S
SMILES
CCS(=O)(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
InChI
InChI=1S/C13H9Cl2F3N4O2S/c1-2-25(23,24)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
InChIKey
SGTQRPFDKIRFIQ-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfonylpyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

411.97754 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.98482 189.9
[M+Na]+ 434.96676 203.4
[M-H]- 410.97026 190.2
[M+NH4]+ 430.01136 200.3
[M+K]+ 450.94070 196.6
[M+H-H2O]+ 394.97480 175.1
[M+HCOO]- 456.97574 190.6
[M+CH3COO]- 470.99139 227.2
[M+Na-2H]- 432.95221 187.1
[M]+ 411.97699 187.2
[M]- 411.97809 187.2
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.