CID 2789043

Diethyl 2-((4-chloro-2-nitroanilino)methylene)malonate

Structural Information

Molecular Formula
C14H15ClN2O6
SMILES
CCOC(=O)C(=CNC1=C(C=C(C=C1)Cl)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C14H15ClN2O6/c1-3-22-13(18)10(14(19)23-4-2)8-16-11-6-5-9(15)7-12(11)17(20)21/h5-8,16H,3-4H2,1-2H3
InChIKey
HLSFTHUHGYPULT-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-chloro-2-nitroanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

342.06186 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06914 174.4
[M+Na]+ 365.05108 179.5
[M-H]- 341.05458 177.6
[M+NH4]+ 360.09568 187.3
[M+K]+ 381.02502 173.0
[M+H-H2O]+ 325.05912 172.9
[M+HCOO]- 387.06006 193.4
[M+CH3COO]- 401.07571 204.1
[M+Na-2H]- 363.03653 176.4
[M]+ 342.06131 178.4
[M]- 342.06241 178.4
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

patents stripe