CID 16769625

2-{[(3-fluorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

Structural Information

Molecular Formula
C12H16FNO2
SMILES
CC(C)C(C(=O)O)NCC1=CC(=CC=C1)F
InChI
InChI=1S/C12H16FNO2/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey
RFFIBTBBCUVPLB-UHFFFAOYSA-N
Compound name
2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.1165 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.12378 151.5
[M+Na]+ 248.10572 160.4
[M+NH4]+ 243.15032 157.7
[M+K]+ 264.07966 156.0
[M-H]- 224.10922 151.0
[M+Na-2H]- 246.09117 155.4
[M]+ 225.11595 152.2
[M]- 225.11705 152.2
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

No patent data available for this compound.