CID 45496542

2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid

Structural Information

Molecular Formula
C11H12F3NO2
SMILES
C1=CC(=CC=C1CCC(C(=O)O)N)C(F)(F)F
InChI
InChI=1S/C11H12F3NO2/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)
InChIKey
VOINSBLLXKDEJC-UHFFFAOYSA-N
Compound name
2-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

247.08202 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08930 151.4
[M+Na]+ 270.07124 157.9
[M-H]- 246.07474 149.2
[M+NH4]+ 265.11584 167.3
[M+K]+ 286.04518 154.8
[M+H-H2O]+ 230.07928 143.0
[M+HCOO]- 292.08022 168.0
[M+CH3COO]- 306.09587 193.0
[M+Na-2H]- 268.05669 153.0
[M]+ 247.08147 145.4
[M]- 247.08257 145.4
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