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]+ 244.09682 154.2
[M+Na]+ 266.07876 160.9
[M-H]- 242.08226 158.3
[M+NH4]+ 261.12336 170.8
[M+K]+ 282.05270 157.7
[M+H-H2O]+ 226.08680 146.6
[M+HCOO]- 288.08774 175.5
[M+CH3COO]- 302.10339 189.2
[M+Na-2H]- 264.06421 156.1
[M]+ 243.08899 154.7
[M]- 243.09009 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.