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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.046386	149.1
[M+Na]+	275.028328	162.0
[M-H]-	251.031834	151.4
[M+NH4]+	270.072933	168.7
[M+K]+	291.002268	155.1
[M+H-H2O]+	235.036370	144.6
[M+HCOO]-	297.037311	158.3
[M+CH3COO]-	311.052961	161.5
[M+Na-2H]-	273.013776	151.0
[M]+	252.03856142	151.5
[M]-	252.03965858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe