CID 713448

59898-66-7

Structural Information

Molecular Formula
C12H14N2OS2
SMILES
CCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3
InChI
InChI=1S/C12H14N2OS2/c1-2-14-11(15)9-7-5-3-4-6-8(7)17-10(9)13-12(14)16/h2-6H2,1H3,(H,13,16)
InChIKey
AIZMLSXBOPVFHY-UHFFFAOYSA-N
Compound name
3-ethyl-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

6
References

0
Patents

266.05475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06203 153.3
[M+Na]+ 289.04397 165.7
[M-H]- 265.04747 155.4
[M+NH4]+ 284.08857 172.3
[M+K]+ 305.01791 158.6
[M+H-H2O]+ 249.05201 148.6
[M+HCOO]- 311.05295 162.2
[M+CH3COO]- 325.06860 165.3
[M+Na-2H]- 287.02942 154.8
[M]+ 266.05420 156.1
[M]- 266.05530 156.1
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

No patent data available for this compound.