CID 57366586

1260596-09-5

Structural Information

Molecular Formula

C₁₅H₂₁FN₂O₂

SMILES

CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1C2=CC(=CC=C2)F

InChI

InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-12(13)10-5-4-6-11(16)7-10/h4-7,12-13,17H,8-9H2,1-3H3,(H,18,19)/t12-,13+/m0/s1

InChIKey

ZLFBUCKGGYNPOM-QWHCGFSZSA-N

Compound name

tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 280.1587 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]+	281.165976	166.2
[M+Na]+	303.147918	171.3
[M-H]-	279.151424	168.6
[M+NH4]+	298.192523	181.7
[M+K]+	319.121858	167.8
[M+H-H2O]+	263.155960	158.2
[M+HCOO]-	325.156901	183.4
[M+CH3COO]-	339.172551	198.1
[M+Na-2H]-	301.133366	167.0
[M]+	280.15815142	161.9
[M]-	280.15924858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe