CID 67105981

1151240-91-3

Structural Information

Molecular Formula
C12H14F3NO2
SMILES
CCOC(=O)C[C@@H](CC1=CC(=C(C=C1F)F)F)N
InChI
InChI=1S/C12H14F3NO2/c1-2-18-12(17)5-8(16)3-7-4-10(14)11(15)6-9(7)13/h4,6,8H,2-3,5,16H2,1H3/t8-/m1/s1
InChIKey
SCAQGFRAYMMTNM-MRVPVSSYSA-N
Compound name
ethyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

261.09766 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10494 155.6
[M+Na]+ 284.08688 163.5
[M-H]- 260.09038 155.0
[M+NH4]+ 279.13148 172.2
[M+K]+ 300.06082 160.6
[M+H-H2O]+ 244.09492 146.6
[M+HCOO]- 306.09586 174.9
[M+CH3COO]- 320.11151 200.6
[M+Na-2H]- 282.07233 154.9
[M]+ 261.09711 153.2
[M]- 261.09821 153.2
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