CID 3245144

Dtxsid80874408

Structural Information

Molecular Formula
C13H13NO2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)N2C=CC=C2
InChI
InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16)
InChIKey
SSUGRWDGXQIOME-UHFFFAOYSA-N
Compound name
3-phenyl-2-pyrrol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

215.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 148.1
[M+Na]+ 238.083858 154.2
[M-H]- 214.087364 152.0
[M+NH4]+ 233.128463 165.7
[M+K]+ 254.057798 151.2
[M+H-H2O]+ 198.091900 140.6
[M+HCOO]- 260.092841 169.4
[M+CH3COO]- 274.108491 183.9
[M+Na-2H]- 236.069306 151.2
[M]+ 215.09409142 147.1
[M]- 215.09518858 147.1
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