CID 5278567

Chembl95841

Structural Information

Molecular Formula
C16H15NO4
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C16H15NO4/c1-17-10-12(9-13(17)5-8-15(18)19)16(20)11-3-6-14(21-2)7-4-11/h3-10H,1-2H3,(H,18,19)/b8-5+
InChIKey
GJARLCIKUUYWHX-VMPITWQZSA-N
Compound name
(E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.1001 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.107376 164.1
[M+Na]+ 308.089318 172.0
[M-H]- 284.092824 168.8
[M+NH4]+ 303.133923 179.6
[M+K]+ 324.063258 168.5
[M+H-H2O]+ 268.097360 156.7
[M+HCOO]- 330.098301 185.2
[M+CH3COO]- 344.113951 198.3
[M+Na-2H]- 306.074766 163.8
[M]+ 285.09955142 166.8
[M]- 285.10064858 166.8
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.