CID 44429497

Chembl394126

Structural Information

Molecular Formula
C17H16ClN9O5S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NC(=O)CCl
InChI
InChI=1S/C17H16ClN9O5S2/c18-6-13(28)21-16-20-10(7-33-16)5-12-23-24-17(34-8-14(29)22-19)26(12)25-15(30)9-2-1-3-11(4-9)27(31)32/h1-4,7H,5-6,8,19H2,(H,22,29)(H,25,30)(H,20,21,28)
InChIKey
DJKWLJCOWWUBRA-UHFFFAOYSA-N
Compound name
N-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-(2-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

525.0404 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.04768 205.0
[M+Na]+ 548.02962 208.2
[M-H]- 524.03312 210.9
[M+NH4]+ 543.07422 207.8
[M+K]+ 564.00356 198.4
[M+H-H2O]+ 508.03766 200.6
[M+HCOO]- 570.03860 214.8
[M+CH3COO]- 584.05425 237.3
[M+Na-2H]- 546.01507 208.7
[M]+ 525.03985 207.2
[M]- 525.04095 207.2
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.