CID 16729294

Chembl244527

Structural Information

Molecular Formula
C18H17ClN10O2S3
SMILES
C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NC(=O)CCl
InChI
InChI=1S/C18H17ClN10O2S3/c19-7-14(30)22-16-21-11(8-33-16)6-12-23-26-18(34-9-13-24-25-17(32)28(13)20)29(12)27-15(31)10-4-2-1-3-5-10/h1-5,8H,6-7,9,20H2,(H,25,32)(H,27,31)(H,21,22,30)
InChIKey
PDJLIOMKTCTSIZ-UHFFFAOYSA-N
Compound name
N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

536.03864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.04592 205.1
[M+Na]+ 559.02786 216.8
[M-H]- 535.03136 211.6
[M+NH4]+ 554.07246 208.8
[M+K]+ 575.00180 207.4
[M+H-H2O]+ 519.03590 200.3
[M+HCOO]- 581.03684 207.5
[M+CH3COO]- 595.05249 212.1
[M+Na-2H]- 557.01331 202.0
[M]+ 536.03809 210.1
[M]- 536.03919 210.1
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.