CID 96281

Nsc 65394

Structural Information

Molecular Formula
C6H7N5O2S2
SMILES
CSC1=NC(=C2C(=N1)N=CN=S2(=O)O)N
InChI
InChI=1S/C6H7N5O2S2/c1-14-6-10-4(7)3-5(11-6)8-2-9-15(3,12)13/h2H,1H3,(H3,7,8,9,10,11,12,13)
InChIKey
QTTZQBCJZVMAMR-UHFFFAOYSA-N
Compound name
2-hydroxy-8-methylsulfanyl-2-oxo-2lambda6-thia-3,5,7,9-tetrazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-10-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.00412 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01140 143.1
[M+Na]+ 267.99334 155.9
[M-H]- 243.99684 141.4
[M+NH4]+ 263.03794 158.2
[M+K]+ 283.96728 149.9
[M+H-H2O]+ 228.00138 137.2
[M+HCOO]- 290.00232 152.1
[M+CH3COO]- 304.01797 154.5
[M+Na-2H]- 265.97879 149.8
[M]+ 245.00357 146.0
[M]- 245.00467 146.0
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.