CID 99144

40283-92-9

Structural Information

Molecular Formula
C12H18N2O4S2
SMILES
C1=CC=C(C=C1)COCCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H18N2O4S2/c13-12(10-19-20(15,16)17)14-7-4-8-18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,13,14)(H,15,16,17)
InChIKey
JCDVXGPHXXODML-UHFFFAOYSA-N
Compound name
3-[(1-amino-2-sulfosulfanylethylidene)amino]propoxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0708 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07808 169.8
[M+Na]+ 341.06002 174.1
[M-H]- 317.06352 171.3
[M+NH4]+ 336.10462 183.1
[M+K]+ 357.03396 168.9
[M+H-H2O]+ 301.06806 162.0
[M+HCOO]- 363.06900 182.2
[M+CH3COO]- 377.08465 204.1
[M+Na-2H]- 339.04547 171.7
[M]+ 318.07025 173.0
[M]- 318.07135 173.0
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.