CID 3035212

N-desmethyltoremifene

Structural Information

Molecular Formula
C25H26ClNO
SMILES
CNCCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3
InChI
InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-
InChIKey
WKJKBQYEFAFHCY-IZHYLOQSSA-N
Compound name
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

73
Patents

391.1703 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17758 197.6
[M+Na]+ 414.15952 201.2
[M-H]- 390.16302 205.4
[M+NH4]+ 409.20412 208.4
[M+K]+ 430.13346 193.3
[M+H-H2O]+ 374.16756 187.7
[M+HCOO]- 436.16850 214.2
[M+CH3COO]- 450.18415 222.4
[M+Na-2H]- 412.14497 198.8
[M]+ 391.16975 199.2
[M]- 391.17085 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.