CID 137588

Nsc17447

Structural Information

Molecular Formula
C19H24N2O4
SMILES
CCOC(=O)C1=C(C(=CC2=C(C(=C(N2)C)C(=O)OCC)C)N=C1C)C
InChI
InChI=1S/C19H24N2O4/c1-7-24-18(22)16-10(3)14(20-12(16)5)9-15-11(4)17(13(6)21-15)19(23)25-8-2/h9,20H,7-8H2,1-6H3
InChIKey
UIOBKSBTVLAPDR-UHFFFAOYSA-N
Compound name
ethyl 5-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18088 182.2
[M+Na]+ 367.16282 191.3
[M-H]- 343.16632 186.5
[M+NH4]+ 362.20742 196.9
[M+K]+ 383.13676 187.5
[M+H-H2O]+ 327.17086 175.5
[M+HCOO]- 389.17180 201.8
[M+CH3COO]- 403.18745 212.6
[M+Na-2H]- 365.14827 176.2
[M]+ 344.17305 188.4
[M]- 344.17415 188.4
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.