CID 302473

13338-59-5

Structural Information

Molecular Formula
C10H14N2O4S2
SMILES
C1=CC(=CC=C1CCN=C(CSS(=O)(=O)O)N)O
InChI
InChI=1S/C10H14N2O4S2/c11-10(7-17-18(14,15)16)12-6-5-8-1-3-9(13)4-2-8/h1-4,13H,5-7H2,(H2,11,12)(H,14,15,16)
InChIKey
LFTNKGIWXIEXPY-UHFFFAOYSA-N
Compound name
1-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-4-hydroxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0395 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04678 161.1
[M+Na]+ 313.02872 166.5
[M-H]- 289.03222 161.8
[M+NH4]+ 308.07332 175.0
[M+K]+ 329.00266 160.9
[M+H-H2O]+ 273.03676 154.1
[M+HCOO]- 335.03770 172.5
[M+CH3COO]- 349.05335 197.2
[M+Na-2H]- 311.01417 162.8
[M]+ 290.03895 162.1
[M]- 290.04005 162.1
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.