CID 168968651

Schembl25288754

Structural Information

Molecular Formula
C18H11Cl2N7O2S
SMILES
C1=CC2=C(C=CC(=N2)Cl)C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=C(C=C(C=C4)C#N)Cl)N
InChI
InChI=1S/C18H11Cl2N7O2S/c19-12-8-10(9-21)4-6-14(12)24-18-25-17(22)27(26-18)30(28,29)15-3-1-2-13-11(15)5-7-16(20)23-13/h1-8H,(H3,22,24,25,26)
InChIKey
RPHNUEFUCZZBJR-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(2-chloroquinolin-5-yl)sulfonyl-1,2,4-triazol-3-yl]amino]-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

459.0072 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.01448 213.2
[M+Na]+ 481.99642 227.1
[M-H]- 457.99992 216.6
[M+NH4]+ 477.04102 219.0
[M+K]+ 497.97036 217.7
[M+H-H2O]+ 442.00446 197.2
[M+HCOO]- 504.00540 216.4
[M+CH3COO]- 518.02105 219.4
[M+Na-2H]- 479.98187 214.2
[M]+ 459.00665 213.5
[M]- 459.00775 213.5
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