CID 5278556

128843-39-0

Structural Information

Molecular Formula
C17H17NO3
SMILES
CCOC(=O)/C=C/C1=CC(=CN1C)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H17NO3/c1-3-21-16(19)10-9-15-11-14(12-18(15)2)17(20)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/b10-9+
InChIKey
NCGLYNLNULEKEH-MDZDMXLPSA-N
Compound name
ethyl (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 166.3
[M+Na]+ 306.11007 173.6
[M-H]- 282.11357 171.8
[M+NH4]+ 301.15467 182.4
[M+K]+ 322.08401 169.9
[M+H-H2O]+ 266.11811 158.4
[M+HCOO]- 328.11905 188.4
[M+CH3COO]- 342.13470 199.8
[M+Na-2H]- 304.09552 166.5
[M]+ 283.12030 169.3
[M]- 283.12140 169.3
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.