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]+ 286.10738 164.1
[M+Na]+ 308.08932 172.0
[M-H]- 284.09282 168.8
[M+NH4]+ 303.13392 179.6
[M+K]+ 324.06326 168.5
[M+H-H2O]+ 268.09736 156.7
[M+HCOO]- 330.09830 185.2
[M+CH3COO]- 344.11395 198.3
[M+Na-2H]- 306.07477 163.8
[M]+ 285.09955 166.8
[M]- 285.10065 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.