CID 168968616

Chembl5424813

Structural Information

Molecular Formula
C14H12ClN7O2S2
SMILES
CC1=C(SC(=N1)C)S(=O)(=O)N2C(=NC(=N2)NC3=CC(=C(C=C3)C#N)Cl)N
InChI
InChI=1S/C14H12ClN7O2S2/c1-7-12(25-8(2)18-7)26(23,24)22-13(17)20-14(21-22)19-10-4-3-9(6-16)11(15)5-10/h3-5H,1-2H3,(H3,17,19,20,21)
InChIKey
XBFWLPAAAKZPRF-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-[(2,4-dimethyl-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

1
References

2
Patents

409.01825 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02553 203.6
[M+Na]+ 432.00747 217.6
[M-H]- 408.01097 208.6
[M+NH4]+ 427.05207 212.6
[M+K]+ 447.98141 211.1
[M+H-H2O]+ 392.01551 189.3
[M+HCOO]- 454.01645 209.0
[M+CH3COO]- 468.03210 211.4
[M+Na-2H]- 429.99292 200.5
[M]+ 409.01770 204.3
[M]- 409.01880 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe