CID 45050877

853310-33-5

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]+ 323.12378 172.7
[M+Na]+ 345.10572 177.0
[M-H]- 321.10922 176.0
[M+NH4]+ 340.15032 185.6
[M+K]+ 361.07966 171.9
[M+H-H2O]+ 305.11376 169.8
[M+HCOO]- 367.11470 195.8
[M+CH3COO]- 381.13035 203.5
[M+Na-2H]- 343.09117 174.7
[M]+ 322.11595 174.8
[M]- 322.11705 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.