CID 16729295

Chembl244528

Structural Information

Molecular Formula
C18H18N10O2S3
SMILES
CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC=CC=C3)SCC4=NNC(=S)N4N
InChI
InChI=1S/C18H18N10O2S3/c1-10(29)20-16-21-12(8-32-16)7-13-22-25-18(33-9-14-23-24-17(31)27(14)19)28(13)26-15(30)11-5-3-2-4-6-11/h2-6,8H,7,9,19H2,1H3,(H,24,31)(H,26,30)(H,20,21,29)
InChIKey
XEQCAUKBMMSVDM-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

502.07764 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.08492 200.4
[M+Na]+ 525.06686 212.1
[M-H]- 501.07036 206.8
[M+NH4]+ 520.11146 204.6
[M+K]+ 541.04080 202.8
[M+H-H2O]+ 485.07490 195.6
[M+HCOO]- 547.07584 207.1
[M+CH3COO]- 561.09149 207.8
[M+Na-2H]- 523.05231 197.5
[M]+ 502.07709 204.0
[M]- 502.07819 204.0
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.