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]+ 271.107706 161.7
[M+Na]+ 293.089648 169.3
[M-H]- 269.093154 166.0
[M+NH4]+ 288.134253 177.2
[M+K]+ 309.063588 165.0
[M+H-H2O]+ 253.097690 154.3
[M+HCOO]- 315.098631 183.4
[M+CH3COO]- 329.114281 197.8
[M+Na-2H]- 291.075096 161.3
[M]+ 270.09988142 160.9
[M]- 270.10097858 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.