CID 218794

41287-50-7

Structural Information

Molecular Formula
C12H18Br2N2OS
SMILES
C1=C(C=NC(=C1Br)OCCCCCNCCS)Br
InChI
InChI=1S/C12H18Br2N2OS/c13-10-8-11(14)12(16-9-10)17-6-3-1-2-4-15-5-7-18/h8-9,15,18H,1-7H2
InChIKey
VUVFJCWQXQYNHN-UHFFFAOYSA-N
Compound name
2-[5-(3,5-dibromopyridin-2-yl)oxypentylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.95065 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.95793 147.5
[M+Na]+ 418.93987 157.5
[M-H]- 394.94337 152.9
[M+NH4]+ 413.98447 163.3
[M+K]+ 434.91381 140.0
[M+H-H2O]+ 378.94791 154.0
[M+HCOO]- 440.94885 159.4
[M+CH3COO]- 454.96450 218.3
[M+Na-2H]- 416.92532 153.0
[M]+ 395.95010 185.3
[M]- 395.95120 185.3
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.