CID 138987716

2305252-20-2

Structural Information

Molecular Formula

C₇H₈ClN₃OS

SMILES

C1CC2=C(C(=NC=N2)Cl)S(=N)(=O)C1

InChI

InChI=1S/C7H8ClN3OS/c8-7-6-5(10-4-11-7)2-1-3-13(6,9)12/h4,9H,1-3H2

InChIKey

VABCFNIOSJTNGU-UHFFFAOYSA-N

Compound name

4-chloro-5-imino-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidine 5-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 217.00766 Da
Monoisotopic Mass: 2.1
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]+	218.014936	137.5
[M+Na]+	239.996878	148.4
[M-H]-	216.000384	139.7
[M+NH4]+	235.041483	157.8
[M+K]+	255.970818	143.5
[M+H-H2O]+	200.004920	132.2
[M+HCOO]-	262.005861	149.0
[M+CH3COO]-	276.021511	150.4
[M+Na-2H]-	237.982326	145.0
[M]+	217.00711142	138.3
[M]-	217.00820858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.