CID 96467

79720-70-0

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

19
Patents

215.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 149.2
[M+Na]+ 238.08386 161.0
[M+NH4]+ 233.12846 156.6
[M+K]+ 254.05780 156.7
[M-H]- 214.08736 151.0
[M+Na-2H]- 236.06931 155.9
[M]+ 215.09409 151.2
[M]- 215.09519 151.2
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