CID 67966222

2445749-39-1

Structural Information

Molecular Formula
C10H11ClFNO2
SMILES
COC(=O)[C@H](CC1=CC(=C(C=C1)Cl)F)N
InChI
InChI=1S/C10H11ClFNO2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5,13H2,1H3/t9-/m0/s1
InChIKey
FIUKYBQYATXIMF-VIFPVBQESA-N
Compound name
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.04623 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05351 146.5
[M+Na]+ 254.03545 155.1
[M-H]- 230.03895 148.6
[M+NH4]+ 249.08005 165.1
[M+K]+ 270.00939 151.5
[M+H-H2O]+ 214.04349 140.7
[M+HCOO]- 276.04443 164.2
[M+CH3COO]- 290.06008 191.6
[M+Na-2H]- 252.02090 148.5
[M]+ 231.04568 147.6
[M]- 231.04678 147.6
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