CID 45050877

Diethyl 2-((4-methyl-3-nitroanilino)methylene)malonate

Structural Information

Molecular Formula
C15H18N2O6
SMILES
CCOC(=O)C(=CNC1=CC(=C(C=C1)C)[N+](=O)[O-])C(=O)OCC
InChI
InChI=1S/C15H18N2O6/c1-4-22-14(18)12(15(19)23-5-2)9-16-11-7-6-10(3)13(8-11)17(20)21/h6-9,16H,4-5H2,1-3H3
InChIKey
VOYHLETUFCGUQC-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-methyl-3-nitroanilino)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1165 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.123776 172.7
[M+Na]+ 345.105718 177.0
[M-H]- 321.109224 176.0
[M+NH4]+ 340.150323 185.6
[M+K]+ 361.079658 171.9
[M+H-H2O]+ 305.113760 169.8
[M+HCOO]- 367.114701 195.8
[M+CH3COO]- 381.130351 203.5
[M+Na-2H]- 343.091166 174.7
[M]+ 322.11595142 174.8
[M]- 322.11704858 174.8
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.