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]+ 318.03356 164.1
[M+Na]+ 340.01550 175.3
[M-H]- 316.01900 168.0
[M+NH4]+ 335.06010 182.5
[M+K]+ 355.98944 164.5
[M+H-H2O]+ 300.02354 163.3
[M+HCOO]- 362.02448 182.4
[M+CH3COO]- 376.04013 200.0
[M+Na-2H]- 338.00095 164.7
[M]+ 317.02573 186.5
[M]- 317.02683 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.