CID 6479512

Chembl49387

Structural Information

Molecular Formula
C19H18N2O6
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H18N2O6/c1-2-27-19(24)18(23)12-17(22)10-9-15-4-3-11-20(15)13-14-5-7-16(8-6-14)21(25)26/h3-11H,2,12-13H2,1H3/b10-9+
InChIKey
GVMQPJZKQGRAOE-MDZDMXLPSA-N
Compound name
ethyl (E)-6-[1-[(4-nitrophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.1165 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12378 187.4
[M+Na]+ 393.10572 191.4
[M-H]- 369.10922 192.5
[M+NH4]+ 388.15032 198.2
[M+K]+ 409.07966 184.4
[M+H-H2O]+ 353.11376 183.2
[M+HCOO]- 415.11470 209.0
[M+CH3COO]- 429.13035 208.5
[M+Na-2H]- 391.09117 187.6
[M]+ 370.11595 189.3
[M]- 370.11705 189.3
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.