CID 155973400

2648939-74-4

Structural Information

Molecular Formula
C10H9F4NO2
SMILES
COC(=O)C(CC1=CC(=C(C(=C1F)F)F)F)N
InChI
InChI=1S/C10H9F4NO2/c1-17-10(16)6(15)3-4-2-5(11)8(13)9(14)7(4)12/h2,6H,3,15H2,1H3
InChIKey
XPNBUNIBPCJBGN-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(2,3,4,5-tetrafluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.05695 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06423 148.4
[M+Na]+ 274.04617 158.2
[M-H]- 250.04967 147.2
[M+NH4]+ 269.09077 165.6
[M+K]+ 290.02011 155.4
[M+H-H2O]+ 234.05421 139.1
[M+HCOO]- 296.05515 167.3
[M+CH3COO]- 310.07080 198.7
[M+Na-2H]- 272.03162 147.5
[M]+ 251.05640 144.5
[M]- 251.05750 144.5
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.