CID 1586905

95211-47-5

Structural Information

Molecular Formula
C12H14N2OS
SMILES
CC1=NC2=C(C3=C(S2)CCCCC3)C(=O)N1
InChI
InChI=1S/C12H14N2OS/c1-7-13-11(15)10-8-5-3-2-4-6-9(8)16-12(10)14-7/h2-6H2,1H3,(H,13,14,15)
InChIKey
JDHCOFMQBOZSMO-UHFFFAOYSA-N
Compound name
5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

234.08269 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.089966 150.1
[M+Na]+ 257.071908 159.4
[M-H]- 233.075414 153.7
[M+NH4]+ 252.116513 168.6
[M+K]+ 273.045848 157.9
[M+H-H2O]+ 217.079950 144.4
[M+HCOO]- 279.080891 163.7
[M+CH3COO]- 293.096541 161.9
[M+Na-2H]- 255.057356 153.0
[M]+ 234.08214142 148.5
[M]- 234.08323858 148.5
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.