CID 225903

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

Structural Information

Molecular Formula
C8H9NO4
SMILES
CC1=C(NC(=C1C(=O)O)C)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h9H,1-2H3,(H,10,11)(H,12,13)
InChIKey
LGAFIBCWNKPENX-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

146
Patents

183.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 136.3
[M+Na]+ 206.04238 145.2
[M-H]- 182.04588 135.6
[M+NH4]+ 201.08698 154.9
[M+K]+ 222.01632 142.9
[M+H-H2O]+ 166.05042 131.4
[M+HCOO]- 228.05136 155.2
[M+CH3COO]- 242.06701 175.3
[M+Na-2H]- 204.02783 136.8
[M]+ 183.05261 135.6
[M]- 183.05371 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.