CID 95823

Tetraethyl 2,2'-(1,4-phenylenedimethylidyne)bismalonate

Structural Information

Molecular Formula
C22H26O8
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C22H26O8/c1-5-27-19(23)17(20(24)28-6-2)13-15-9-11-16(12-10-15)14-18(21(25)29-7-3)22(26)30-8-4/h9-14H,5-8H2,1-4H3
InChIKey
YUOKTNQLLUHUEK-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

418.16278 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17006 197.0
[M+Na]+ 441.15200 199.6
[M-H]- 417.15550 199.1
[M+NH4]+ 436.19660 206.5
[M+K]+ 457.12594 199.2
[M+H-H2O]+ 401.16004 189.1
[M+HCOO]- 463.16098 214.2
[M+CH3COO]- 477.17663 224.1
[M+Na-2H]- 439.13745 191.4
[M]+ 418.16223 205.2
[M]- 418.16333 205.2
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