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]+ 250.10086 154.3
[M+Na]+ 272.08280 163.9
[M-H]- 248.08630 158.9
[M+NH4]+ 267.12740 172.5
[M+K]+ 288.05674 163.1
[M+H-H2O]+ 232.09084 147.9
[M+HCOO]- 294.09178 169.6
[M+CH3COO]- 308.10743 166.2
[M+Na-2H]- 270.06825 156.7
[M]+ 249.09303 153.2
[M]- 249.09413 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.