CID 2936507

95211-69-1

Structural Information

Molecular Formula
C11H12N2OS
SMILES
CC1CCCC2=C1C3=C(S2)N=CNC3=O
InChI
InChI=1S/C11H12N2OS/c1-6-3-2-4-7-8(6)9-10(14)12-5-13-11(9)15-7/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKey
CXWKTYCQWBZDGO-UHFFFAOYSA-N
Compound name
5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.06703 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.