CID 911456

2,4-diethyl 5-(bromomethyl)-3-methyl-1h-pyrrole-2,4-dicarboxylate

Structural Information

Molecular Formula
C12H16BrNO4
SMILES
CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)CBr
InChI
InChI=1S/C12H16BrNO4/c1-4-17-11(15)9-7(3)10(12(16)18-5-2)14-8(9)6-13/h14H,4-6H2,1-3H3
InChIKey
YFNAQTXYIOAWOW-UHFFFAOYSA-N
Compound name
diethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.02628 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.033556 164.1
[M+Na]+ 340.015498 175.3
[M-H]- 316.019004 168.0
[M+NH4]+ 335.060103 182.5
[M+K]+ 355.989438 164.5
[M+H-H2O]+ 300.023540 163.3
[M+HCOO]- 362.024481 182.4
[M+CH3COO]- 376.040131 200.0
[M+Na-2H]- 338.000946 164.7
[M]+ 317.02573142 186.5
[M]- 317.02682858 186.5
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.