CID 218170

40283-95-2

Structural Information

Molecular Formula
C12H18N2O5S2
SMILES
COC1=C(C=C(C=C1)CCN=C(CSS(=O)(=O)O)N)OC
InChI
InChI=1S/C12H18N2O5S2/c1-18-10-4-3-9(7-11(10)19-2)5-6-14-12(13)8-20-21(15,16)17/h3-4,7H,5-6,8H2,1-2H3,(H2,13,14)(H,15,16,17)
InChIKey
IFKQSCSWOTVYMY-UHFFFAOYSA-N
Compound name
4-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0657 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07298 172.6
[M+Na]+ 357.05492 177.9
[M-H]- 333.05842 174.5
[M+NH4]+ 352.09952 185.5
[M+K]+ 373.02886 173.4
[M+H-H2O]+ 317.06296 164.9
[M+HCOO]- 379.06390 184.9
[M+CH3COO]- 393.07955 208.8
[M+Na-2H]- 355.04037 173.5
[M]+ 334.06515 177.8
[M]- 334.06625 177.8
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.