CID 9571372

Nsc649576

Structural Information

Molecular Formula
C20H20ClN3O5S
SMILES
CC(C)(C)N/N=C(/C1C=CCS1(=O)=O)\C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C20H20ClN3O5S/c1-20(2,3)24-23-15(13-9-6-10-30(13,28)29)19(27)22-16-14(21)17(25)11-7-4-5-8-12(11)18(16)26/h4-9,13,24H,10H2,1-3H3,(H,22,27)/b23-15-
InChIKey
JRLARNMLECNTMH-HAHDFKILSA-N
Compound name
(2E)-2-(tert-butylhydrazinylidene)-N-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.0812 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08848 201.1
[M+Na]+ 472.07042 208.5
[M-H]- 448.07392 210.0
[M+NH4]+ 467.11502 216.0
[M+K]+ 488.04436 203.9
[M+H-H2O]+ 432.07846 196.1
[M+HCOO]- 494.07940 214.2
[M+CH3COO]- 508.09505 234.9
[M+Na-2H]- 470.05587 203.1
[M]+ 449.08065 207.0
[M]- 449.08175 207.0
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.