CID 163409316

Schembl25294139

Structural Information

Molecular Formula
C20H15ClFN5O2S
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)N3C(=NC(=N3)NC4=CC=C(C=C4)Cl)N)F
InChI
InChI=1S/C20H15ClFN5O2S/c21-15-5-9-17(10-6-15)24-20-25-19(23)27(26-20)30(28,29)18-11-3-14(4-12-18)13-1-7-16(22)8-2-13/h1-12H,(H3,23,24,25,26)
InChIKey
QUODRHMSPDQSFN-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

443.0619 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06918 201.0
[M+Na]+ 466.05112 211.9
[M-H]- 442.05462 209.7
[M+NH4]+ 461.09572 208.4
[M+K]+ 482.02506 202.7
[M+H-H2O]+ 426.05916 190.0
[M+HCOO]- 488.06010 212.7
[M+CH3COO]- 502.07575 210.0
[M+Na-2H]- 464.03657 202.4
[M]+ 443.06135 203.5
[M]- 443.06245 203.5
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

patents stripe