CID 4868354

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

Structural Information

Molecular Formula

C₇H₆ClN₃OS

SMILES

CC1=NN2C(=O)C=C(N=C2S1)CCl

InChI

InChI=1S/C7H6ClN3OS/c1-4-10-11-6(12)2-5(3-8)9-7(11)13-4/h2H,3H2,1H3

InChIKey

VWZAWQBMXFFSRM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.992 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]+	215.999276	138.8
[M+Na]+	237.981218	153.7
[M-H]-	213.984724	141.1
[M+NH4]+	233.025823	158.8
[M+K]+	253.955158	148.8
[M+H-H2O]+	197.989260	132.9
[M+HCOO]-	259.990201	152.8
[M+CH3COO]-	274.005851	153.3
[M+Na-2H]-	235.966666	143.3
[M]+	214.99145142	146.4
[M]-	214.99254858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.