CID 2764448

2-{[5-(ethoxycarbonyl)-1-methyl-1h-pyrrol-3-yl]carbonyl}benzoic acid

Structural Information

Molecular Formula
C16H15NO5
SMILES
CCOC(=O)C1=CC(=CN1C)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20)
InChIKey
NSBVSILGKAWZDW-UHFFFAOYSA-N
Compound name
2-(5-ethoxycarbonyl-1-methylpyrrole-3-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09503 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 166.4
[M+Na]+ 324.084248 173.8
[M-H]- 300.087754 171.2
[M+NH4]+ 319.128853 181.0
[M+K]+ 340.058188 171.5
[M+H-H2O]+ 284.092290 159.1
[M+HCOO]- 346.093231 186.7
[M+CH3COO]- 360.108881 201.5
[M+Na-2H]- 322.069696 165.2
[M]+ 301.09448142 169.9
[M]- 301.09557858 169.9
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.