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]+ 302.10231 166.4
[M+Na]+ 324.08425 173.8
[M-H]- 300.08775 171.2
[M+NH4]+ 319.12885 181.0
[M+K]+ 340.05819 171.5
[M+H-H2O]+ 284.09229 159.1
[M+HCOO]- 346.09323 186.7
[M+CH3COO]- 360.10888 201.5
[M+Na-2H]- 322.06970 165.2
[M]+ 301.09448 169.9
[M]- 301.09558 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.