CID 209395

5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Structural Information

Molecular Formula
C11H12N2OS
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1
InChI
InChI=1S/C11H12N2OS/c1-6-12-10(14)9-7-4-2-3-5-8(7)15-11(9)13-6/h2-5H2,1H3,(H,12,13,14)
InChIKey
ULEHMWWQIZHLHN-UHFFFAOYSA-N
Compound name
2-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

27
Patents

220.06703 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07431 144.2
[M+Na]+ 243.05625 155.8
[M-H]- 219.05975 146.6
[M+NH4]+ 238.10085 164.6
[M+K]+ 259.03019 150.5
[M+H-H2O]+ 203.06429 138.5
[M+HCOO]- 265.06523 158.7
[M+CH3COO]- 279.08088 157.2
[M+Na-2H]- 241.04170 148.4
[M]+ 220.06648 145.7
[M]- 220.06758 145.7
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