CID 168968648

Schembl25293035

Structural Information

Molecular Formula
C13H13ClN6O2S2
SMILES
CC1=C(SC(=N1)C)S(=O)(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C13H13ClN6O2S2/c1-7-11(23-8(2)16-7)24(21,22)20-12(15)18-13(19-20)17-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H3,15,17,18,19)
InChIKey
KFDZDZGXAHKMPZ-UHFFFAOYSA-N
Compound name
3-N-(4-chlorophenyl)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

384.02298 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.03026 186.1
[M+Na]+ 407.01220 199.9
[M-H]- 383.01570 193.4
[M+NH4]+ 402.05680 198.0
[M+K]+ 422.98614 192.2
[M+H-H2O]+ 367.02024 179.4
[M+HCOO]- 429.02118 195.7
[M+CH3COO]- 443.03683 197.0
[M+Na-2H]- 404.99765 185.2
[M]+ 384.02243 192.8
[M]- 384.02353 192.8
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