CID 12459975

5-(methoxycarbonyl)-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4
SMILES
CN1C(=CC=C1C(=O)OC)C(=O)O
InChI
InChI=1S/C8H9NO4/c1-9-5(7(10)11)3-4-6(9)8(12)13-2/h3-4H,1-2H3,(H,10,11)
InChIKey
NHERZEGAVIIVOX-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

183.05316 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 135.3
[M+Na]+ 206.042378 144.3
[M-H]- 182.045884 137.1
[M+NH4]+ 201.086983 155.2
[M+K]+ 222.016318 143.8
[M+H-H2O]+ 166.050420 129.8
[M+HCOO]- 228.051361 157.4
[M+CH3COO]- 242.067011 178.2
[M+Na-2H]- 204.027826 137.6
[M]+ 183.05261142 138.0
[M]- 183.05370858 138.0
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

patents stripe