CID 168968650

Schembl25294239

Structural Information

Molecular Formula
C14H9ClF3N5O2S
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=C(C(=C(C=C3)F)F)F)Cl
InChI
InChI=1S/C14H9ClF3N5O2S/c15-7-1-3-8(4-2-7)20-14-21-13(19)23(22-14)26(24,25)10-6-5-9(16)11(17)12(10)18/h1-6H,(H3,19,20,21,22)
InChIKey
NSCBXHPOUIQLIP-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)sulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

403.01175 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.01903 184.6
[M+Na]+ 426.00097 197.7
[M-H]- 402.00447 188.3
[M+NH4]+ 421.04557 194.4
[M+K]+ 441.97491 189.1
[M+H-H2O]+ 386.00901 173.7
[M+HCOO]- 448.00995 194.9
[M+CH3COO]- 462.02560 220.9
[M+Na-2H]- 423.98642 184.6
[M]+ 403.01120 185.9
[M]- 403.01230 185.9
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

patents stripe