CID 5087326

2818-06-6

Structural Information

Molecular Formula
C8H9NO4
SMILES
COC(=O)C1=CNC=C1C(=O)OC
InChI
InChI=1S/C8H9NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h3-4,9H,1-2H3
InChIKey
HEDIMOSXPHKSMJ-UHFFFAOYSA-N
Compound name
dimethyl 1H-pyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

183.05316 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 136.5
[M+Na]+ 206.042378 144.7
[M-H]- 182.045884 137.9
[M+NH4]+ 201.086983 156.1
[M+K]+ 222.016318 144.1
[M+H-H2O]+ 166.050420 130.6
[M+HCOO]- 228.051361 158.6
[M+CH3COO]- 242.067011 176.3
[M+Na-2H]- 204.027826 139.4
[M]+ 183.05261142 138.6
[M]- 183.05370858 138.6
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

patents stripe