CID 44429513

Chembl427667

Structural Information

Molecular Formula
C19H18ClN9O6S2
SMILES
CC(=O)NNC(=O)CSC1=NN=C(N1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CSC(=N3)NC(=O)CCl
InChI
InChI=1S/C19H18ClN9O6S2/c1-10(30)23-25-16(32)9-37-19-26-24-14(6-12-8-36-18(21-12)22-15(31)7-20)28(19)27-17(33)11-3-2-4-13(5-11)29(34)35/h2-5,8H,6-7,9H2,1H3,(H,23,30)(H,25,32)(H,27,33)(H,21,22,31)
InChIKey
BQUYBGJKIGUNHX-UHFFFAOYSA-N
Compound name
N-[3-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.051 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.05828 216.1
[M+Na]+ 590.04022 217.9
[M-H]- 566.04372 222.5
[M+NH4]+ 585.08482 217.4
[M+K]+ 606.01416 209.0
[M+H-H2O]+ 550.04826 211.7
[M+HCOO]- 612.04920 225.3
[M+CH3COO]- 626.06485 244.0
[M+Na-2H]- 588.02567 219.8
[M]+ 567.05045 219.7
[M]- 567.05155 219.7
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.