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

literature stripe

Patent stripe

patents stripe