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
1
Annotation Hits

2
References

2
Patents

218.1419 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.14918 155.0
[M+Na]+ 241.13112 161.3
[M-H]- 217.13462 157.4
[M+NH4]+ 236.17572 170.8
[M+K]+ 257.10506 159.1
[M+H-H2O]+ 201.13916 141.7
[M+HCOO]- 263.14010 172.9
[M+CH3COO]- 277.15575 205.0
[M+Na-2H]- 239.11657 157.1
[M]+ 218.14135 149.8
[M]- 218.14245 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe