CID 5278563

128843-46-9

Structural Information

Molecular Formula
C15H13NO3
SMILES
CN1C=C(C=C1/C=C/C(=O)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H13NO3/c1-16-10-12(9-13(16)7-8-14(17)18)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/b8-7+
InChIKey
UNTMSWHXFUXDFN-BQYQJAHWSA-N
Compound name
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.08954 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.096816 157.3
[M+Na]+ 278.078758 165.0
[M-H]- 254.082264 161.8
[M+NH4]+ 273.123363 173.8
[M+K]+ 294.052698 160.9
[M+H-H2O]+ 238.086800 150.1
[M+HCOO]- 300.087741 178.6
[M+CH3COO]- 314.103391 192.0
[M+Na-2H]- 276.064206 158.1
[M]+ 255.08899142 157.8
[M]- 255.09008858 157.8
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.