CID 101410917

37434-06-3

Structural Information

Molecular Formula
C12H9N6S2
SMILES
C1=CC(=S=S=C2C=CC(=N[N+]#N)C=C2)C=CC1=NN=N
InChI
InChI=1S/C12H9N6S2/c13-17-15-9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)16-18-14/h1-8,13H/q+1
InChIKey
AUQQKEQXGVRLJL-UHFFFAOYSA-N
Compound name
3-[[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

675
Patents

301.03302 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04030 176.9
[M+Na]+ 324.02224 185.4
[M-H]- 300.02574 186.5
[M+NH4]+ 319.06684 191.0
[M+K]+ 339.99618 174.3
[M+H-H2O]+ 284.03028 163.5
[M+HCOO]- 346.03122 194.0
[M+CH3COO]- 360.04687 217.0
[M+Na-2H]- 322.00769 182.3
[M]+ 301.03247 168.4
[M]- 301.03357 168.4
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.