CID 201848

Pyroxamine

Structural Information

Molecular Formula

C₁₈H₂₀ClNO

SMILES

CN1CCC(C1)OC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3

InChIKey

CMARNPIDSNAMJM-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)-phenylmethoxy]-1-methylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 111
Patents: 301.12335 Da
Monoisotopic Mass: 4.1
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]+	302.13063	171.1
[M+Na]+	324.11257	185.9
[M+NH4]+	319.15717	180.6
[M+K]+	340.08651	178.5
[M-H]-	300.11607	177.2
[M+Na-2H]-	322.09802	180.5
[M]+	301.12280	175.3
[M]-	301.12390	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe