CID 68446549

1160513-60-9

Structural Information

Molecular Formula
C17H18FNO3
SMILES
C[C@@H](C(=O)O)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
InChI
InChI=1S/C17H18FNO3/c1-12(17(20)21)19-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,19H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKey
OMBVXGARDCQQMQ-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

303.12708 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13436 169.5
[M+Na]+ 326.11630 174.8
[M-H]- 302.11980 173.2
[M+NH4]+ 321.16090 183.1
[M+K]+ 342.09024 171.1
[M+H-H2O]+ 286.12434 160.5
[M+HCOO]- 348.12528 190.1
[M+CH3COO]- 362.14093 205.5
[M+Na-2H]- 324.10175 171.4
[M]+ 303.12653 169.1
[M]- 303.12763 169.1
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