CID 7015502

(3s)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9F2NO2
SMILES
C1=CC(=C(C=C1F)F)[C@H](CC(=O)O)N
InChI
InChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey
RXNSEGYWKJUNMR-QMMMGPOBSA-N
Compound name
(3S)-3-amino-3-(2,4-difluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

201.06013 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06741 139.4
[M+Na]+ 224.04935 147.1
[M-H]- 200.05285 138.9
[M+NH4]+ 219.09395 157.3
[M+K]+ 240.02329 144.4
[M+H-H2O]+ 184.05739 132.0
[M+HCOO]- 246.05833 159.3
[M+CH3COO]- 260.07398 185.7
[M+Na-2H]- 222.03480 141.1
[M]+ 201.05958 134.9
[M]- 201.06068 134.9
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