CID 67387108

1822582-19-3

Structural Information

Molecular Formula

C₁₂H₁₉NO₄

SMILES

CC1=CC(N(C1)C(=O)OC(C)(C)C)C(=O)OC

InChI

InChI=1S/C12H19NO4/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h6,9H,7H2,1-5H3

InChIKey

AXXYVVYWLXDSNV-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 2-O-methyl 4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 241.13141 Da
Monoisotopic Mass: 1.4
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]+	242.138686	154.5
[M+Na]+	264.120628	162.0
[M-H]-	240.124134	157.2
[M+NH4]+	259.165233	173.2
[M+K]+	280.094568	162.1
[M+H-H2O]+	224.128670	149.2
[M+HCOO]-	286.129611	173.9
[M+CH3COO]-	300.145261	191.5
[M+Na-2H]-	262.106076	155.4
[M]+	241.13086142	158.5
[M]-	241.13195858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe