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]+ 235.08997 150.1
[M+Na]+ 257.07191 159.4
[M-H]- 233.07541 153.7
[M+NH4]+ 252.11651 168.6
[M+K]+ 273.04585 157.9
[M+H-H2O]+ 217.07995 144.4
[M+HCOO]- 279.08089 163.7
[M+CH3COO]- 293.09654 161.9
[M+Na-2H]- 255.05736 153.0
[M]+ 234.08214 148.5
[M]- 234.08324 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.