CID 135450281

Brn 4260071

Structural Information

Molecular Formula
C7H4N4OS3
SMILES
CSC1=C2C3=C(C(=O)NN=N3)SC2=NS1
InChI
InChI=1S/C7H4N4OS3/c1-13-7-2-3-4(5(12)9-11-8-3)14-6(2)10-15-7/h1H3,(H,8,9,12)
InChIKey
IERGXRBSNDOYCU-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-4,7-dithia-5,10,11,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.95473 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.962006 145.3
[M+Na]+ 278.943948 163.1
[M-H]- 254.947454 146.8
[M+NH4]+ 273.988553 164.5
[M+K]+ 294.917888 156.3
[M+H-H2O]+ 238.951990 142.7
[M+HCOO]- 300.952931 153.4
[M+CH3COO]- 314.968581 158.9
[M+Na-2H]- 276.929396 147.9
[M]+ 255.95418142 152.7
[M]- 255.95527858 152.7
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.