CID 372535

Nsc647712

Structural Information

Molecular Formula
C9H6N8OS
SMILES
CC1=NN2C(=C1C#N)NNC3=C2SC(=N)N=NC3=O
InChI
InChI=1S/C9H6N8OS/c1-3-4(2-10)6-13-12-5-7(18)14-15-9(11)19-8(5)17(6)16-3/h11-13H,1H3
InChIKey
VGGVEAVGZQIGIF-UHFFFAOYSA-N
Compound name
13-imino-4-methyl-10-oxo-14-thia-2,3,7,8,11,12-hexazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,11-tetraene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04578 163.7
[M+Na]+ 297.02772 176.4
[M-H]- 273.03122 161.0
[M+NH4]+ 292.07232 172.9
[M+K]+ 313.00166 173.8
[M+H-H2O]+ 257.03576 146.9
[M+HCOO]- 319.03670 170.8
[M+CH3COO]- 333.05235 171.4
[M+Na-2H]- 295.01317 166.2
[M]+ 274.03795 156.8
[M]- 274.03905 156.8
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.