CID 44429521

Chembl233902

Structural Information

Molecular Formula
C19H17Cl2N9O6S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC(=O)NNC(=O)CCl)CC3=CSC(=N3)NC(=O)CCl
InChI
InChI=1S/C19H17Cl2N9O6S2/c20-6-14(31)23-18-22-11(8-37-18)5-13-24-27-19(38-9-16(33)26-25-15(32)7-21)29(13)28-17(34)10-2-1-3-12(4-10)30(35)36/h1-4,8H,5-7,9H2,(H,25,32)(H,26,33)(H,28,34)(H,22,23,31)
InChIKey
YJKDOTRCTXCNRG-UHFFFAOYSA-N
Compound name
N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.01928 220.3
[M+Na]+ 624.00122 221.7
[M-H]- 600.00472 226.1
[M+NH4]+ 619.04582 220.8
[M+K]+ 639.97516 212.9
[M+H-H2O]+ 584.00926 216.6
[M+HCOO]- 646.01020 224.7
[M+CH3COO]- 660.02585 247.2
[M+Na-2H]- 621.98667 223.3
[M]+ 601.01145 224.9
[M]- 601.01255 224.9
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.