CID 5278570

Chembl95840

Structural Information

Molecular Formula
C15H14N2O3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C15H14N2O3/c1-17-9-11(8-13(17)6-7-14(18)19)15(20)10-2-4-12(16)5-3-10/h2-9H,16H2,1H3,(H,18,19)/b7-6+
InChIKey
SHDAHEFPPCHCFD-VOTSOKGWSA-N
Compound name
(E)-3-[4-(4-aminobenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.10043 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10771 161.7
[M+Na]+ 293.08965 169.3
[M-H]- 269.09315 166.0
[M+NH4]+ 288.13425 177.2
[M+K]+ 309.06359 165.0
[M+H-H2O]+ 253.09769 154.3
[M+HCOO]- 315.09863 183.4
[M+CH3COO]- 329.11428 197.8
[M+Na-2H]- 291.07510 161.3
[M]+ 270.09988 160.9
[M]- 270.10098 160.9
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

No patent data available for this compound.