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]+ 392.177576 197.6
[M+Na]+ 414.159518 201.2
[M-H]- 390.163024 205.4
[M+NH4]+ 409.204123 208.4
[M+K]+ 430.133458 193.3
[M+H-H2O]+ 374.167560 187.7
[M+HCOO]- 436.168501 214.2
[M+CH3COO]- 450.184151 222.4
[M+Na-2H]- 412.144966 198.8
[M]+ 391.16975142 199.2
[M]- 391.17084858 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

literature stripe

Patent stripe

patents stripe