CID 291761

Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate

Structural Information

Molecular Formula
C14H21NO4
SMILES
CCOC(=O)CCC1=C(NC(=C1C)C(=O)OCC)C
InChI
InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3
InChIKey
ZYNJVGCLOFPWFZ-UHFFFAOYSA-N
Compound name
ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

242
Patents

267.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.154336 162.7
[M+Na]+ 290.136278 170.1
[M-H]- 266.139784 163.8
[M+NH4]+ 285.180883 179.6
[M+K]+ 306.110218 168.1
[M+H-H2O]+ 250.144320 156.4
[M+HCOO]- 312.145261 182.8
[M+CH3COO]- 326.160911 196.8
[M+Na-2H]- 288.121726 161.1
[M]+ 267.14651142 167.8
[M]- 267.14760858 167.8
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

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