CID 5278557

Chembl93550

Structural Information

Molecular Formula
C17H16N2O5
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O5/c1-3-24-16(20)9-8-15-10-13(11-18(15)2)17(21)12-4-6-14(7-5-12)19(22)23/h4-11H,3H2,1-2H3/b9-8+
InChIKey
UETWBTLYMOIPFP-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[1-methyl-4-(4-nitrobenzoyl)pyrrol-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.10593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11321 176.2
[M+Na]+ 351.09515 182.3
[M-H]- 327.09865 182.0
[M+NH4]+ 346.13975 189.5
[M+K]+ 367.06909 175.2
[M+H-H2O]+ 311.10319 172.6
[M+HCOO]- 373.10413 199.2
[M+CH3COO]- 387.11978 201.9
[M+Na-2H]- 349.08060 177.7
[M]+ 328.10538 177.9
[M]- 328.10648 177.9
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.