CID 128754

Cephedrine

Structural Information

Molecular Formula

C₁₃H₁₈N₂O

SMILES

CC(C(C1=CC=CC=C1)O)N(C)CCC#N

InChI

InChI=1S/C13H18N2O/c1-11(15(2)10-6-9-14)13(16)12-7-4-3-5-8-12/h3-5,7-8,11,13,16H,6,10H2,1-2H3

InChIKey

ANQHQOKTEJIOOQ-UHFFFAOYSA-N

Compound name

3-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 27
Patents: 218.1419 Da
Monoisotopic Mass: 1.4
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]+	219.149176	155.0
[M+Na]+	241.131118	161.3
[M-H]-	217.134624	157.4
[M+NH4]+	236.175723	170.8
[M+K]+	257.105058	159.1
[M+H-H2O]+	201.139160	141.7
[M+HCOO]-	263.140101	172.9
[M+CH3COO]-	277.155751	205.0
[M+Na-2H]-	239.116566	157.1
[M]+	218.14135142	149.8
[M]-	218.14244858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe