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

215
Patents

233.06636 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.073636 146.3
[M+Na]+ 256.055578 154.6
[M-H]- 232.059084 144.7
[M+NH4]+ 251.100183 163.2
[M+K]+ 272.029518 151.3
[M+H-H2O]+ 216.063620 138.0
[M+HCOO]- 278.064561 164.8
[M+CH3COO]- 292.080211 192.8
[M+Na-2H]- 254.041026 146.2
[M]+ 233.06581142 141.4
[M]- 233.06690858 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