CID 3050987

Ethanethiol, 2-(4-(4-bromo-6-chloro-o-tolyl)butyl)amino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C13H19BrClNO3S2
SMILES
CC1=CC(=CC(=C1CCCCNCCSS(=O)(=O)O)Cl)Br
InChI
InChI=1S/C13H19BrClNO3S2/c1-10-8-11(14)9-13(15)12(10)4-2-3-5-16-6-7-20-21(17,18)19/h8-9,16H,2-7H2,1H3,(H,17,18,19)
InChIKey
QYYNAXXWKWESCM-UHFFFAOYSA-N
Compound name
5-bromo-1-chloro-3-methyl-2-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.96783 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.97511 165.3
[M+Na]+ 437.95705 176.5
[M-H]- 413.96055 169.9
[M+NH4]+ 433.00165 180.9
[M+K]+ 453.93099 159.7
[M+H-H2O]+ 397.96509 165.5
[M+HCOO]- 459.96603 170.5
[M+CH3COO]- 473.98168 214.0
[M+Na-2H]- 435.94250 168.2
[M]+ 414.96728 189.7
[M]- 414.96838 189.7
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.