CID 4549431

2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H11F2NO3
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)OC(F)F
InChI
InChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15)
InChIKey
ITFQXKAULLPDSW-UHFFFAOYSA-N
Compound name
2-amino-3-[4-(difluoromethoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

231.0707 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07798 147.5
[M+Na]+ 254.05992 153.5
[M-H]- 230.06342 146.5
[M+NH4]+ 249.10452 163.8
[M+K]+ 270.03386 151.7
[M+H-H2O]+ 214.06796 139.5
[M+HCOO]- 276.06890 166.3
[M+CH3COO]- 290.08455 190.6
[M+Na-2H]- 252.04537 148.2
[M]+ 231.07015 143.8
[M]- 231.07125 143.8
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