CID 364312

Nsc630330

Structural Information

Molecular Formula
C19H14Cl4N2O5
SMILES
COC(=O)C(CC(=O)NC1=CC(=C(C=C1)Cl)Cl)C(=O)C(=O)NC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C19H14Cl4N2O5/c1-30-19(29)11(8-16(26)24-9-2-4-12(20)14(22)6-9)17(27)18(28)25-10-3-5-13(21)15(23)7-10/h2-7,11H,8H2,1H3,(H,24,26)(H,25,28)
InChIKey
GZJNZEIEHIZICR-UHFFFAOYSA-N
Compound name
methyl 4-(3,4-dichloroanilino)-2-[2-(3,4-dichloroanilino)-2-oxoethyl]-3,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.96567 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.97295 197.4
[M+Na]+ 512.95489 204.0
[M-H]- 488.95839 201.5
[M+NH4]+ 507.99949 205.9
[M+K]+ 528.92883 199.4
[M+H-H2O]+ 472.96293 193.4
[M+HCOO]- 534.96387 199.6
[M+CH3COO]- 548.97952 237.1
[M+Na-2H]- 510.94034 193.2
[M]+ 489.96512 203.9
[M]- 489.96622 203.9
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.