CID 4347660

86770-31-2

Structural Information

Molecular Formula

C₁₄H₂₁NO₄

SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C14H21NO4/c1-7-18-12(16)10-8(2)11(15-9(10)3)13(17)19-14(4,5)6/h15H,7H2,1-6H3

InChIKey

CJXJFSNESZDOGK-UHFFFAOYSA-N

Compound name

2-O-tert-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 174
Patents: 267.14706 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.154336	161.9
[M+Na]+	290.136278	169.9
[M-H]-	266.139784	163.5
[M+NH4]+	285.180883	179.1
[M+K]+	306.110218	168.5
[M+H-H2O]+	250.144320	156.7
[M+HCOO]-	312.145261	180.5
[M+CH3COO]-	326.160911	196.5
[M+Na-2H]-	288.121726	161.6
[M]+	267.14651142	166.6
[M]-	267.14760858	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe