CID 3588002

68999-92-8

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 179.5
[M+Na]+ 352.15194 185.8
[M-H]- 328.15544 183.6
[M+NH4]+ 347.19654 193.3
[M+K]+ 368.12588 182.2
[M+H-H2O]+ 312.15998 171.5
[M+HCOO]- 374.16092 199.4
[M+CH3COO]- 388.17657 207.4
[M+Na-2H]- 350.13739 177.6
[M]+ 329.16217 183.8
[M]- 329.16327 183.8
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