CID 217430

Brn 2988297

Structural Information

Molecular Formula
C12H18BrNO3S2
SMILES
C1=CC(=CC=C1CCCCNCCSS(=O)(=O)O)Br
InChI
InChI=1S/C12H18BrNO3S2/c13-12-6-4-11(5-7-12)3-1-2-8-14-9-10-18-19(15,16)17/h4-7,14H,1-3,8-10H2,(H,15,16,17)
InChIKey
SOQAFXLICCWPLR-UHFFFAOYSA-N
Compound name
1-bromo-4-[4-(2-sulfosulfanylethylamino)butyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.99115 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.99843 157.6
[M+Na]+ 389.98037 167.2
[M-H]- 365.98387 161.4
[M+NH4]+ 385.02497 173.6
[M+K]+ 405.95431 152.0
[M+H-H2O]+ 349.98841 156.5
[M+HCOO]- 411.98935 167.4
[M+CH3COO]- 426.00500 205.8
[M+Na-2H]- 387.96582 162.1
[M]+ 366.99060 179.3
[M]- 366.99170 179.3
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.