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 155.2
[M+Na]+ 284.03857 161.3
[M-H]- 260.04207 156.5
[M+NH4]+ 279.08317 171.1
[M+K]+ 300.01251 155.8
[M+H-H2O]+ 244.04661 148.7
[M+HCOO]- 306.04755 167.2
[M+CH3COO]- 320.06320 190.0
[M+Na-2H]- 282.02402 158.4
[M]+ 261.04880 157.7
[M]- 261.04990 157.7
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.