CID 16227344

421561-66-2

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
COC(=O)CC1=NC(=C2C3=C(CCCC3)SC2=N1)N
InChI
InChI=1S/C13H15N3O2S/c1-18-10(17)6-9-15-12(14)11-7-4-2-3-5-8(7)19-13(11)16-9/h2-6H2,1H3,(H2,14,15,16)
InChIKey
COOIKUWHKPOSMG-UHFFFAOYSA-N
Compound name
methyl 2-(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 159.7
[M+Na]+ 300.07772 169.2
[M-H]- 276.08122 162.4
[M+NH4]+ 295.12232 177.5
[M+K]+ 316.05166 165.0
[M+H-H2O]+ 260.08576 153.0
[M+HCOO]- 322.08670 174.4
[M+CH3COO]- 336.10235 171.3
[M+Na-2H]- 298.06317 162.3
[M]+ 277.08795 162.6
[M]- 277.08905 162.6
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

No patent data available for this compound.