CID 168968666

Schembl25243799

Structural Information

Molecular Formula
C12H8Cl3N5O2S2
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=C(SC(=C3)Cl)Cl)Cl
InChI
InChI=1S/C12H8Cl3N5O2S2/c13-6-1-3-7(4-2-6)17-12-18-11(16)20(19-12)24(21,22)8-5-9(14)23-10(8)15/h1-5H,(H3,16,17,18,19)
InChIKey
KBWCYIAERHABQD-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.9185 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.92578 191.7
[M+Na]+ 445.90772 205.0
[M-H]- 421.91122 198.6
[M+NH4]+ 440.95232 203.7
[M+K]+ 461.88166 197.4
[M+H-H2O]+ 405.91576 186.2
[M+HCOO]- 467.91670 192.4
[M+CH3COO]- 481.93235 201.4
[M+Na-2H]- 443.89317 189.6
[M]+ 422.91795 198.2
[M]- 422.91905 198.2
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

patents stripe