CID 2168926

120354-22-5

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CC1=NC2=C(C3=C(S2)CCCCC3)C(=O)N1N
InChI
InChI=1S/C12H15N3OS/c1-7-14-11-10(12(16)15(7)13)8-5-3-2-4-6-9(8)17-11/h2-6,13H2,1H3
InChIKey
UXBLDQMSOWQULB-UHFFFAOYSA-N
Compound name
4-amino-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
2
Annotation Hits

0
References

167
Patents

249.09358 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.100856 154.3
[M+Na]+ 272.082798 163.9
[M-H]- 248.086304 158.9
[M+NH4]+ 267.127403 172.5
[M+K]+ 288.056738 163.1
[M+H-H2O]+ 232.090840 147.9
[M+HCOO]- 294.091781 169.6
[M+CH3COO]- 308.107431 166.2
[M+Na-2H]- 270.068246 156.7
[M]+ 249.09303142 153.2
[M]- 249.09412858 153.2
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

patents stripe