CID 461159

1h-pyrrole-3,4-dicarboxylic acid, 1-butyl-2,5-dimethyl-, dimethyl ester

Structural Information

Molecular Formula
C14H21NO4
SMILES
CCCCN1C(=C(C(=C1C)C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C14H21NO4/c1-6-7-8-15-9(2)11(13(16)18-4)12(10(15)3)14(17)19-5/h6-8H2,1-5H3
InChIKey
PHRYAGCZLNCWSQ-UHFFFAOYSA-N
Compound name
dimethyl 1-butyl-2,5-dimethylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15434 160.5
[M+Na]+ 290.13628 169.4
[M-H]- 266.13978 163.5
[M+NH4]+ 285.18088 178.5
[M+K]+ 306.11022 168.3
[M+H-H2O]+ 250.14432 154.5
[M+HCOO]- 312.14526 182.2
[M+CH3COO]- 326.16091 200.6
[M+Na-2H]- 288.12173 159.0
[M]+ 267.14651 168.1
[M]- 267.14761 168.1
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

No patent data available for this compound.