CID 70376

953-22-0

Structural Information

Molecular Formula
C10H15NO3S2
SMILES
C1=CC=C(C=C1)CCNCCSS(=O)(=O)O
InChI
InChI=1S/C10H15NO3S2/c12-16(13,14)15-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,12,13,14)
InChIKey
OPXLJUFZIAHIOA-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylethylamino)ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.04935 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.05663 155.7
[M+Na]+ 284.03857 164.4
[M+NH4]+ 279.08317 162.8
[M+K]+ 300.01251 155.6
[M-H]- 260.04207 156.3
[M+Na-2H]- 282.02402 159.8
[M]+ 261.04880 157.8
[M]- 261.04990 157.8
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.