CID 43082

Setastine

Structural Information

Molecular Formula
C22H28ClNO
SMILES
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3
InChI
InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKey
VBSPHZOBAOWFCL-UHFFFAOYSA-N
Compound name
1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1463
Patents

357.18594 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.193216 186.8
[M+Na]+ 380.175158 189.7
[M-H]- 356.178664 193.7
[M+NH4]+ 375.219763 197.5
[M+K]+ 396.149098 187.9
[M+H-H2O]+ 340.183200 177.6
[M+HCOO]- 402.184141 198.0
[M+CH3COO]- 416.199791 194.7
[M+Na-2H]- 378.160606 189.0
[M]+ 357.18539142 182.6
[M]- 357.18648858 182.6
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