CID 200524

2218-01-1

Structural Information

Molecular Formula
C8H11NO3S2
SMILES
C1=CC=C(C=C1)C(CN)SS(=O)(=O)O
InChI
InChI=1S/C8H11NO3S2/c9-6-8(13-14(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H,10,11,12)
InChIKey
MWCUFZKVASOIHQ-UHFFFAOYSA-N
Compound name
(2-amino-1-sulfosulfanylethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.01804 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02532 147.2
[M+Na]+ 256.00726 155.6
[M+NH4]+ 251.05186 154.3
[M+K]+ 271.98120 148.4
[M-H]- 232.01076 147.5
[M+Na-2H]- 253.99271 151.0
[M]+ 233.01749 149.2
[M]- 233.01859 149.2
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.