CID 5746394

Brn 4604823

Structural Information

Molecular Formula
C18H25N3O9
SMILES
CCOC(=O)C(=C1NC(=C(C(=O)OCC)C(=O)OCC)N=C(N1)OC)C(=O)OCC
InChI
InChI=1S/C18H25N3O9/c1-6-27-14(22)10(15(23)28-7-2)12-19-13(21-18(20-12)26-5)11(16(24)29-8-3)17(25)30-9-4/h19H,6-9H2,1-5H3,(H,20,21)
InChIKey
MFKUAHLCXQDAHK-UHFFFAOYSA-N
Compound name
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-6-methoxy-1H-1,3,5-triazin-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1591 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16638 192.9
[M+Na]+ 450.14832 195.0
[M-H]- 426.15182 188.8
[M+NH4]+ 445.19292 196.8
[M+K]+ 466.12226 194.8
[M+H-H2O]+ 410.15636 184.4
[M+HCOO]- 472.15730 202.1
[M+CH3COO]- 486.17295 220.2
[M+Na-2H]- 448.13377 187.2
[M]+ 427.15855 196.5
[M]- 427.15965 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.