CID 49820754

Methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate hydrochloride

Structural Information

Molecular Formula
C11H12F3NO2
SMILES
COC(=O)CC(CC1=CC(=C(C=C1F)F)F)N
InChI
InChI=1S/C11H12F3NO2/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7H,2,4,15H2,1H3
InChIKey
AWFWTEYDIPQVSG-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

247.08202 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08930 150.8
[M+Na]+ 270.07124 159.2
[M-H]- 246.07474 150.5
[M+NH4]+ 265.11584 168.0
[M+K]+ 286.04518 156.6
[M+H-H2O]+ 230.07928 142.1
[M+HCOO]- 292.08022 170.5
[M+CH3COO]- 306.09587 197.6
[M+Na-2H]- 268.05669 150.7
[M]+ 247.08147 148.1
[M]- 247.08257 148.1
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