CID 3051309

2-(3'-amino-4-(1''-pyrrolyl)phenyl)propionic acid

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC(C1=CC(=C(C=C1)N2C=CC=C2)N)C(=O)O
InChI
InChI=1S/C13H14N2O2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-9H,14H2,1H3,(H,16,17)
InChIKey
CKZNCYOQOQIJML-UHFFFAOYSA-N
Compound name
2-(3-amino-4-pyrrol-1-ylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

230.10553 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.7
[M+Na]+ 253.094748 158.7
[M-H]- 229.098254 155.9
[M+NH4]+ 248.139353 168.7
[M+K]+ 269.068688 155.4
[M+H-H2O]+ 213.102790 144.3
[M+HCOO]- 275.103731 173.4
[M+CH3COO]- 289.119381 190.6
[M+Na-2H]- 251.080196 152.9
[M]+ 230.10498142 149.8
[M]- 230.10607858 149.8
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

patents stripe