CID 82615564

2-amino-3-(7-methyl-1-benzofuran-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1=C2C(=CC=C1)C(=CO2)CC(C(=O)O)N
InChI
InChI=1S/C12H13NO3/c1-7-3-2-4-9-8(6-16-11(7)9)5-10(13)12(14)15/h2-4,6,10H,5,13H2,1H3,(H,14,15)
InChIKey
SQWYJFQYOCIPIG-UHFFFAOYSA-N
Compound name
2-amino-3-(7-methyl-1-benzofuran-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.4
[M+Na]+ 242.07876 156.0
[M-H]- 218.08226 151.6
[M+NH4]+ 237.12336 166.4
[M+K]+ 258.05270 154.2
[M+H-H2O]+ 202.08680 141.9
[M+HCOO]- 264.08774 169.8
[M+CH3COO]- 278.10339 188.7
[M+Na-2H]- 240.06421 151.6
[M]+ 219.08899 149.5
[M]- 219.09009 149.5
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.