CID 168968652

Schembl25245883

Structural Information

Molecular Formula
C14H8Cl2N8O2S2
SMILES
C1=CC(=C(C=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=C(N=C4N3C=CS4)Cl)Cl)C#N
InChI
InChI=1S/C14H8Cl2N8O2S2/c15-9-5-8(2-1-7(9)6-17)19-13-21-12(18)24(22-13)28(25,26)11-10(16)20-14-23(11)3-4-27-14/h1-5H,(H3,18,19,21,22)
InChIKey
WAZWZELAQRLKJK-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-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

453.95886 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.96614 213.8
[M+Na]+ 476.94808 230.0
[M-H]- 452.95158 218.8
[M+NH4]+ 471.99268 223.1
[M+K]+ 492.92202 223.2
[M+H-H2O]+ 436.95612 200.6
[M+HCOO]- 498.95706 215.6
[M+CH3COO]- 512.97271 221.2
[M+Na-2H]- 474.93353 210.6
[M]+ 453.95831 217.1
[M]- 453.95941 217.1
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