CID 83356

13338-54-0

Structural Information

Molecular Formula
C12H15N3O3S2
SMILES
C1=CC=C2C(=C1)C(=CN2)CCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C12H15N3O3S2/c13-12(8-19-20(16,17)18)14-6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,15H,5-6,8H2,(H2,13,14)(H,16,17,18)
InChIKey
HSJUJKKYLDNMMW-UHFFFAOYSA-N
Compound name
3-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.05548 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06276 167.3
[M+Na]+ 336.04470 175.1
[M-H]- 312.04820 168.3
[M+NH4]+ 331.08930 182.4
[M+K]+ 352.01864 168.8
[M+H-H2O]+ 296.05274 161.2
[M+HCOO]- 358.05368 179.2
[M+CH3COO]- 372.06933 200.8
[M+Na-2H]- 334.03015 170.5
[M]+ 313.05493 170.0
[M]- 313.05603 170.0
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.