CID 45032284

2-(2-formyl-1h-pyrrol-1-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C14H13NO3
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C=CC=C2C=O
InChI
InChI=1S/C14H13NO3/c16-10-12-7-4-8-15(12)13(14(17)18)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)
InChIKey
XZAYKRMTIYRFEF-UHFFFAOYSA-N
Compound name
2-(2-formylpyrrol-1-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.096816 154.2
[M+Na]+ 266.078758 160.9
[M-H]- 242.082264 158.3
[M+NH4]+ 261.123363 170.8
[M+K]+ 282.052698 157.7
[M+H-H2O]+ 226.086800 146.6
[M+HCOO]- 288.087741 175.5
[M+CH3COO]- 302.103391 189.2
[M+Na-2H]- 264.064206 156.1
[M]+ 243.08899142 154.7
[M]- 243.09008858 154.7
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.