CID 736192

38201-61-5

Structural Information

Molecular Formula
C11H12N2OS2
SMILES
CN1C(=O)C2=C(NC1=S)SC3=C2CCCC3
InChI
InChI=1S/C11H12N2OS2/c1-13-10(14)8-6-4-2-3-5-7(6)16-9(8)12-11(13)15/h2-5H2,1H3,(H,12,15)
InChIKey
PFSZMGIUBHSQKS-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.03911 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.04639 149.1
[M+Na]+ 275.02833 162.0
[M-H]- 251.03183 151.4
[M+NH4]+ 270.07293 168.7
[M+K]+ 291.00227 155.1
[M+H-H2O]+ 235.03637 144.6
[M+HCOO]- 297.03731 158.3
[M+CH3COO]- 311.05296 161.5
[M+Na-2H]- 273.01378 151.0
[M]+ 252.03856 151.5
[M]- 252.03966 151.5
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