CID 168968627

Schembl25244165

Structural Information

Molecular Formula
C14H12Cl2N8O2S
SMILES
CC1=NN(C(=C1S(=O)(=O)N2C(=NC(=N2)NC3=CC(=C(C=C3)C#N)Cl)N)Cl)C
InChI
InChI=1S/C14H12Cl2N8O2S/c1-7-11(12(16)23(2)21-7)27(25,26)24-13(18)20-14(22-24)19-9-4-3-8(6-17)10(15)5-9/h3-5H,1-2H3,(H3,18,19,20,22)
InChIKey
FUVWXCSBHXUCKA-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,2,4-triazol-3-yl]amino]-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

426.0181 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02538 203.7
[M+Na]+ 449.00732 217.3
[M-H]- 425.01082 206.5
[M+NH4]+ 444.05192 210.6
[M+K]+ 464.98126 210.9
[M+H-H2O]+ 409.01536 187.6
[M+HCOO]- 471.01630 207.6
[M+CH3COO]- 485.03195 210.6
[M+Na-2H]- 446.99277 200.1
[M]+ 426.01755 204.5
[M]- 426.01865 204.5
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