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

literature stripe

Patent stripe

patents stripe