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]+ 256.09682 157.3
[M+Na]+ 278.07876 165.0
[M-H]- 254.08226 161.8
[M+NH4]+ 273.12336 173.8
[M+K]+ 294.05270 160.9
[M+H-H2O]+ 238.08680 150.1
[M+HCOO]- 300.08774 178.6
[M+CH3COO]- 314.10339 192.0
[M+Na-2H]- 276.06421 158.1
[M]+ 255.08899 157.8
[M]- 255.09009 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.