CID 2727733

1632-19-5

Structural Information

Molecular Formula
C8H9NO6
SMILES
COC(=O)C1=C(C(=C(N1)C(=O)OC)O)O
InChI
InChI=1S/C8H9NO6/c1-14-7(12)3-5(10)6(11)4(9-3)8(13)15-2/h9-11H,1-2H3
InChIKey
QCPBGHYMHYWRHG-UHFFFAOYSA-N
Compound name
dimethyl 3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

215.04298 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.050256 141.4
[M+Na]+ 238.032198 150.1
[M-H]- 214.035704 140.7
[M+NH4]+ 233.076803 158.6
[M+K]+ 254.006138 149.1
[M+H-H2O]+ 198.040240 136.1
[M+HCOO]- 260.041181 160.8
[M+CH3COO]- 274.056831 178.5
[M+Na-2H]- 236.017646 142.2
[M]+ 215.04243142 143.4
[M]- 215.04352858 143.4
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