CID 2818966

Maybridge1_004671

Structural Information

Molecular Formula
C9H9N3OS
SMILES
CC1=CC2=NC3=C(CSC3)C(=O)N2N1
InChI
InChI=1S/C9H9N3OS/c1-5-2-8-10-7-4-14-3-6(7)9(13)12(8)11-5/h2,11H,3-4H2,1H3
InChIKey
OOIVGRCRMIFNPF-UHFFFAOYSA-N
Compound name
11-methyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

207.04663 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.053906 141.6
[M+Na]+ 230.035848 155.3
[M-H]- 206.039354 143.7
[M+NH4]+ 225.080453 163.2
[M+K]+ 246.009788 150.8
[M+H-H2O]+ 190.043890 136.3
[M+HCOO]- 252.044831 157.8
[M+CH3COO]- 266.060481 155.5
[M+Na-2H]- 228.021296 144.5
[M]+ 207.04608142 145.4
[M]- 207.04717858 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.