CID 44429535

Chembl232666

Structural Information

Molecular Formula
C24H20ClN9O5S2
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CSC(=N4)NC(=O)CCl
InChI
InChI=1S/C24H20ClN9O5S2/c25-11-20(35)28-23-27-17(13-40-23)10-19-29-31-24(41-14-21(36)30-26-12-15-5-2-1-3-6-15)33(19)32-22(37)16-7-4-8-18(9-16)34(38)39/h1-9,12-13H,10-11,14H2,(H,30,36)(H,32,37)(H,27,28,35)/b26-12+
InChIKey
MTKFUTMWSSTZEZ-RPPGKUMJSA-N
Compound name
N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-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

613.0717 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.07898 228.8
[M+Na]+ 636.06092 230.9
[M-H]- 612.06442 238.9
[M+NH4]+ 631.10552 228.6
[M+K]+ 652.03486 220.4
[M+H-H2O]+ 596.06896 222.9
[M+HCOO]- 658.06990 239.9
[M+CH3COO]- 672.08555 253.8
[M+Na-2H]- 634.04637 233.4
[M]+ 613.07115 233.0
[M]- 613.07225 233.0
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.