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

157
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 153.1
[M+Na]+ 272.08280 163.7
[M+NH4]+ 267.12740 161.2
[M+K]+ 288.05674 158.6
[M-H]- 248.08630 155.2
[M+Na-2H]- 270.06825 157.1
[M]+ 249.09303 155.6
[M]- 249.09413 155.6
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

patents stripe