CID 389371

Nsc685417

Structural Information

Molecular Formula
C9H8N4OS
SMILES
C1CSC2=NC(=O)C3=C(N21)N=CC(=C3)N
InChI
InChI=1S/C9H8N4OS/c10-5-3-6-7(11-4-5)13-1-2-15-9(13)12-8(6)14/h3-4H,1-2,10H2
InChIKey
WJLRRHKYOBHSGV-UHFFFAOYSA-N
Compound name
11-amino-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),6,10,12-tetraen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.04189 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 142.7
[M+Na]+ 243.03111 154.9
[M-H]- 219.03461 144.8
[M+NH4]+ 238.07571 161.8
[M+K]+ 259.00505 150.1
[M+H-H2O]+ 203.03915 136.0
[M+HCOO]- 265.04009 158.4
[M+CH3COO]- 279.05574 155.7
[M+Na-2H]- 241.01656 148.1
[M]+ 220.04134 144.2
[M]- 220.04244 144.2
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.