CID 5491229

Einecs 277-454-3

Structural Information

Molecular Formula
C17H15Cl3N4O4
SMILES
CCOC(=O)CC(=NC1=CC=C(C=C1)[N+](=O)[O-])NNC2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C17H15Cl3N4O4/c1-2-28-16(25)9-15(21-11-3-5-12(6-4-11)24(26)27)22-23-17-13(19)7-10(18)8-14(17)20/h3-8,23H,2,9H2,1H3,(H,21,22)
InChIKey
IZUYLTCDLDDGQD-UHFFFAOYSA-N
Compound name
ethyl 3-(4-nitrophenyl)imino-3-[2-(2,4,6-trichlorophenyl)hydrazinyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0159 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.02318 201.5
[M+Na]+ 467.00512 206.2
[M-H]- 443.00862 206.7
[M+NH4]+ 462.04972 210.8
[M+K]+ 482.97906 197.5
[M+H-H2O]+ 427.01316 199.6
[M+HCOO]- 489.01410 213.7
[M+CH3COO]- 503.02975 227.9
[M+Na-2H]- 464.99057 202.7
[M]+ 444.01535 205.7
[M]- 444.01645 205.7
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.