CID 199938

Benzenesulfonic acid, o-((2-aminoethyl)dithio)-

Structural Information

Molecular Formula
C8H11NO3S3
SMILES
C1=CC=C(C(=C1)SSCCN)S(=O)(=O)O
InChI
InChI=1S/C8H11NO3S3/c9-5-6-13-14-7-3-1-2-4-8(7)15(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
InChIKey
NBDZFHZNTHTCTF-UHFFFAOYSA-N
Compound name
2-(2-aminoethyldisulfanyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.9901 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.99738 153.8
[M+Na]+ 287.97932 160.8
[M-H]- 263.98282 153.9
[M+NH4]+ 283.02392 168.9
[M+K]+ 303.95326 153.0
[M+H-H2O]+ 247.98736 147.5
[M+HCOO]- 309.98830 159.4
[M+CH3COO]- 324.00395 190.3
[M+Na-2H]- 285.96477 155.3
[M]+ 264.98955 154.0
[M]- 264.99065 154.0
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

No patent data available for this compound.