CID 75481821

20015-70-7

Structural Information

Molecular Formula

C₆H₄ClN₃OS

SMILES

C1C(=O)NC2=C(S1)N=CN=C2Cl

InChI

InChI=1S/C6H4ClN3OS/c7-5-4-6(9-2-8-5)12-1-3(11)10-4/h2H,1H2,(H,10,11)

InChIKey

MKDDAWZPKMATGS-UHFFFAOYSA-N

Compound name

4-chloro-5H-pyrimido[4,5-b][1,4]thiazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 200.97636 Da
Monoisotopic Mass: 1.0
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]+	201.98364	134.7
[M+Na]+	223.96558	145.5
[M-H]-	199.96908	134.1
[M+NH4]+	219.01018	151.9
[M+K]+	239.93952	140.2
[M+H-H2O]+	183.97362	128.7
[M+HCOO]-	245.97456	142.5
[M+CH3COO]-	259.99021	146.7
[M+Na-2H]-	221.95103	140.3
[M]+	200.97581	134.7
[M]-	200.97691	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe