CID 817931

1-tert-butyl 2-ethyl 5-formyl-1h-pyrrole-1,2-dicarboxylate

Structural Information

Molecular Formula
C13H17NO5
SMILES
CCOC(=O)C1=CC=C(N1C(=O)OC(C)(C)C)C=O
InChI
InChI=1S/C13H17NO5/c1-5-18-11(16)10-7-6-9(8-15)14(10)12(17)19-13(2,3)4/h6-8H,5H2,1-4H3
InChIKey
XOESFJYVBFHMSI-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 2-O-ethyl 5-formylpyrrole-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1107 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11798 158.9
[M+Na]+ 290.09992 167.1
[M-H]- 266.10342 161.8
[M+NH4]+ 285.14452 176.4
[M+K]+ 306.07386 166.7
[M+H-H2O]+ 250.10796 153.2
[M+HCOO]- 312.10890 179.8
[M+CH3COO]- 326.12455 195.3
[M+Na-2H]- 288.08537 160.4
[M]+ 267.11015 165.4
[M]- 267.11125 165.4
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

No patent data available for this compound.