CID 16729254

Chembl243209

Structural Information

Molecular Formula
C8H9ClN6OS2
SMILES
C1=C(N=C(S1)NC(=O)CCl)CC2=NNC(=S)N2N
InChI
InChI=1S/C8H9ClN6OS2/c9-2-6(16)12-7-11-4(3-18-7)1-5-13-14-8(17)15(5)10/h3H,1-2,10H2,(H,14,17)(H,11,12,16)
InChIKey
ZLIAMJQWKIUHTK-UHFFFAOYSA-N
Compound name
N-[4-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

303.99677 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.00405 161.1
[M+Na]+ 326.98599 173.4
[M-H]- 302.98949 163.2
[M+NH4]+ 322.03059 175.3
[M+K]+ 342.95993 166.0
[M+H-H2O]+ 286.99403 154.7
[M+HCOO]- 348.99497 169.6
[M+CH3COO]- 363.01062 172.1
[M+Na-2H]- 324.97144 158.9
[M]+ 303.99622 164.3
[M]- 303.99732 164.3
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

No patent data available for this compound.