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 155.7
[M+Na]+ 289.04397 168.9
[M+NH4]+ 284.08857 165.0
[M+K]+ 305.01791 159.4
[M-H]- 265.04747 157.6
[M+Na-2H]- 287.02942 159.1
[M]+ 266.05420 159.1
[M]- 266.05530 159.1
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.