CID 7146283

(r)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H10F3NO2
SMILES
C1=C(C(=CC(=C1F)F)F)C[C@H](CC(=O)O)N
InChI
InChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6H,1,3,14H2,(H,15,16)/t6-/m1/s1
InChIKey
KEFQQJVYCWLKPL-ZCFIWIBFSA-N
Compound name
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

210
Patents

233.06636 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07364 146.3
[M+Na]+ 256.05558 154.6
[M-H]- 232.05908 144.7
[M+NH4]+ 251.10018 163.2
[M+K]+ 272.02952 151.3
[M+H-H2O]+ 216.06362 138.0
[M+HCOO]- 278.06456 164.8
[M+CH3COO]- 292.08021 192.8
[M+Na-2H]- 254.04103 146.2
[M]+ 233.06581 141.4
[M]- 233.06691 141.4
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