CID 7130787

7-(chloromethyl)-5h-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Structural Information

Molecular Formula

C₆H₄ClN₃OS

SMILES

C1=C(N=C2N(C1=O)N=CS2)CCl

InChI

InChI=1S/C6H4ClN3OS/c7-2-4-1-5(11)10-6(9-4)12-3-8-10/h1,3H,2H2

InChIKey

ZWFLCUVUUVPDLZ-UHFFFAOYSA-N

Compound name

7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 200.97636 Da
Monoisotopic Mass: 0.6
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]+	201.983636	134.1
[M+Na]+	223.965578	148.6
[M-H]-	199.969084	136.2
[M+NH4]+	219.010183	154.3
[M+K]+	239.939518	143.9
[M+H-H2O]+	183.973620	128.1
[M+HCOO]-	245.974561	148.5
[M+CH3COO]-	259.990211	148.7
[M+Na-2H]-	221.951026	139.8
[M]+	200.97581142	141.0
[M]-	200.97690858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe