CID 6386560

Nsc632015

Structural Information

Molecular Formula
C15H11ClN8O5S
SMILES
C1=CC(=CC=C1C(C#N)/C(=N/NC(=O)C(=O)NN)/C(=O)NC2=NC(=CS2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H11ClN8O5S/c16-8-3-1-7(2-4-8)9(5-17)11(22-23-14(27)13(26)21-18)12(25)20-15-19-10(6-30-15)24(28)29/h1-4,6,9H,18H2,(H,21,26)(H,23,27)(H,19,20,25)/b22-11-
InChIKey
XDEORQNYMMPXRQ-JJFYIABZSA-N
Compound name
(2Z)-3-(4-chlorophenyl)-3-cyano-2-[(2-hydrazinyl-2-oxoacetyl)hydrazinylidene]-N-(4-nitro-1,3-thiazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.02615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03343 212.0
[M+Na]+ 473.01537 214.1
[M-H]- 449.01887 215.8
[M+NH4]+ 468.05997 217.6
[M+K]+ 488.98931 208.3
[M+H-H2O]+ 433.02341 200.2
[M+HCOO]- 495.02435 224.0
[M+CH3COO]- 509.04000 236.8
[M+Na-2H]- 471.00082 211.4
[M]+ 450.02560 204.7
[M]- 450.02670 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.