CID 111122

Vetrabutine hydrochloride

Structural Information

Molecular Formula
C20H27NO2
SMILES
CN(C)C(CCCC1=CC=CC=C1)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3
InChIKey
HEFVRVOEBZDOJU-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-4-phenylbutan-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

162
Patents

313.2042 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.21148 177.9
[M+Na]+ 336.19342 191.1
[M+NH4]+ 331.23802 186.1
[M+K]+ 352.16736 183.0
[M-H]- 312.19692 183.3
[M+Na-2H]- 334.17887 186.3
[M]+ 313.20365 181.4
[M]- 313.20475 181.4
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