CID 445992

N-(6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}hexyl)-n-methylprop-2-en-1-amine

Structural Information

Molecular Formula
C23H27BrN2OS
SMILES
CN(CCCCCCOC1=CC2=C(C=C1)C(=NS2)C3=CC=C(C=C3)Br)CC=C
InChI
InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey
UCIDPJLYUKNYFZ-UHFFFAOYSA-N
Compound name
6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

458.10275 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11003 198.2
[M+Na]+ 481.09197 208.9
[M-H]- 457.09547 207.9
[M+NH4]+ 476.13657 213.8
[M+K]+ 497.06591 194.9
[M+H-H2O]+ 441.10001 195.8
[M+HCOO]- 503.10095 215.0
[M+CH3COO]- 517.11660 231.6
[M+Na-2H]- 479.07742 199.7
[M]+ 458.10220 224.7
[M]- 458.10330 224.7
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