CID 96467

3-(5-phenyl-1h-pyrrol-2-yl)propanoic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1=CC=C(C=C1)C2=CC=C(N2)CCC(=O)O
InChI
InChI=1S/C13H13NO2/c15-13(16)9-7-11-6-8-12(14-11)10-4-2-1-3-5-10/h1-6,8,14H,7,9H2,(H,15,16)
InChIKey
RSKVDNXGAFVGIU-UHFFFAOYSA-N
Compound name
3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

215.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 147.8
[M+Na]+ 238.083858 154.7
[M-H]- 214.087364 150.6
[M+NH4]+ 233.128463 165.1
[M+K]+ 254.057798 150.3
[M+H-H2O]+ 198.091900 140.8
[M+HCOO]- 260.092841 168.7
[M+CH3COO]- 274.108491 181.6
[M+Na-2H]- 236.069306 151.0
[M]+ 215.09409142 146.0
[M]- 215.09518858 146.0
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

patents stripe