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
7
Annotation Hits

619
References

99825
Patents

405.18594 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19322 202.5
[M+Na]+ 428.17516 205.7
[M-H]- 404.17866 211.5
[M+NH4]+ 423.21976 213.3
[M+K]+ 444.14910 198.9
[M+H-H2O]+ 388.18320 192.1
[M+HCOO]- 450.18414 219.2
[M+CH3COO]- 464.19979 228.6
[M+Na-2H]- 426.16061 202.3
[M]+ 405.18539 205.7
[M]- 405.18649 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.