CID 3588002

Benzyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C19H23NO4
SMILES
CCOC(=O)CCC1=C(NC(=C1C)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C19H23NO4/c1-4-23-17(21)11-10-16-13(2)18(20-14(16)3)19(22)24-12-15-8-6-5-7-9-15/h5-9,20H,4,10-12H2,1-3H3
InChIKey
HLEKRRALEHEIDU-UHFFFAOYSA-N
Compound name
benzyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.16272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17000 180.2
[M+Na]+ 352.15194 190.9
[M+NH4]+ 347.19654 185.4
[M+K]+ 368.12588 187.1
[M-H]- 328.15544 181.0
[M+Na-2H]- 350.13739 184.2
[M]+ 329.16217 181.7
[M]- 329.16327 181.7
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

patents stripe