CID 162460

Einecs 255-292-4

Structural Information

Molecular Formula
C24H23N3O4
SMILES
CCN(CCOC(=O)C1=CC=C(C=C1)C(=O)OC)C2=CC(=C(C=C2)C=C(C#N)C#N)C
InChI
InChI=1S/C24H23N3O4/c1-4-27(22-10-9-21(17(2)13-22)14-18(15-25)16-26)11-12-31-24(29)20-7-5-19(6-8-20)23(28)30-3/h5-10,13-14H,4,11-12H2,1-3H3
InChIKey
YUBMQECDGDMIIE-UHFFFAOYSA-N
Compound name
4-O-[2-[4-(2,2-dicyanoethenyl)-N-ethyl-3-methylanilino]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

417.16885 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17613 205.3
[M+Na]+ 440.15807 212.5
[M-H]- 416.16157 209.5
[M+NH4]+ 435.20267 211.5
[M+K]+ 456.13201 207.6
[M+H-H2O]+ 400.16611 187.6
[M+HCOO]- 462.16705 215.6
[M+CH3COO]- 476.18270 246.8
[M+Na-2H]- 438.14352 200.6
[M]+ 417.16830 199.8
[M]- 417.16940 199.8
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

patents stripe