CID 2800

Clomiphene

Structural Information

Molecular Formula
C26H28ClNO
SMILES
CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
InChIKey
GKIRPKYJQBWNGO-UHFFFAOYSA-N
Compound name
2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

5645
References

37366
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