CID 131682

Safinamide

Structural Information

Molecular Formula

C₁₇H₁₉FN₂O₂

SMILES

C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F

InChI

InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1

InChIKey

NEMGRZFTLSKBAP-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 257
References: 4522
Patents: 302.14307 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.15035	170.6
[M+Na]+	325.13229	175.6
[M-H]-	301.13579	175.2
[M+NH4]+	320.17689	184.4
[M+K]+	341.10623	171.8
[M+H-H2O]+	285.14033	161.2
[M+HCOO]-	347.14127	192.9
[M+CH3COO]-	361.15692	210.4
[M+Na-2H]-	323.11774	172.3
[M]+	302.14252	168.9
[M]-	302.14362	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe