CID 90169

23563-75-9

Structural Information

Molecular Formula
C11H18N2O3S2
SMILES
C1=CC=C(C=C1)NCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H18N2O3S2/c14-18(15,16)17-10-9-12-7-4-8-13-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,14,15,16)
InChIKey
QFQFUYYLEUQHTP-UHFFFAOYSA-N
Compound name
[3-(2-sulfosulfanylethylamino)propylamino]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0759 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08318 161.5
[M+Na]+ 313.06512 166.1
[M-H]- 289.06862 162.2
[M+NH4]+ 308.10972 175.7
[M+K]+ 329.03906 160.1
[M+H-H2O]+ 273.07316 154.2
[M+HCOO]- 335.07410 174.0
[M+CH3COO]- 349.08975 198.0
[M+Na-2H]- 311.05057 165.1
[M]+ 290.07535 163.4
[M]- 290.07645 163.4
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.