CID 3078207

120354-21-4

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CC1CCC2=C(C1)SC3=C2C(=O)N(C(=N3)C)N
InChI
InChI=1S/C12H15N3OS/c1-6-3-4-8-9(5-6)17-11-10(8)12(16)15(13)7(2)14-11/h6H,3-5,13H2,1-2H3
InChIKey
CRMSMSNBTURPKP-UHFFFAOYSA-N
Compound name
3-amino-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.09358 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10086 153.8
[M+Na]+ 272.08280 167.1
[M+NH4]+ 267.12740 163.0
[M+K]+ 288.05674 160.1
[M-H]- 248.08630 156.5
[M+Na-2H]- 270.06825 157.8
[M]+ 249.09303 156.9
[M]- 249.09413 156.9
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.