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]+ 256.96201 145.3
[M+Na]+ 278.94395 163.1
[M-H]- 254.94745 146.8
[M+NH4]+ 273.98855 164.5
[M+K]+ 294.91789 156.3
[M+H-H2O]+ 238.95199 142.7
[M+HCOO]- 300.95293 153.4
[M+CH3COO]- 314.96858 158.9
[M+Na-2H]- 276.92940 147.9
[M]+ 255.95418 152.7
[M]- 255.95528 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.