CID 3005573

Toremifene

Structural Information

Molecular Formula
C26H28ClNO
SMILES
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3
InChI
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
InChIKey
XFCLJVABOIYOMF-QPLCGJKRSA-N
Compound name
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

784
References

101235
Patents

405.18594 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.193216 202.5
[M+Na]+ 428.175158 205.7
[M-H]- 404.178664 211.5
[M+NH4]+ 423.219763 213.3
[M+K]+ 444.149098 198.9
[M+H-H2O]+ 388.183200 192.1
[M+HCOO]- 450.184141 219.2
[M+CH3COO]- 464.199791 228.6
[M+Na-2H]- 426.160606 202.3
[M]+ 405.18539142 205.7
[M]- 405.18648858 205.7
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