CID 135481527

76510-64-0

Structural Information

Molecular Formula

C₆H₇IN₂OS

SMILES

CC1=C(C(=O)NC(=N1)SC)I

InChI

InChI=1S/C6H7IN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)

InChIKey

ZJXNKOCFKZYAGQ-UHFFFAOYSA-N

Compound name

5-iodo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 281.93237 Da
Monoisotopic Mass: 1.3
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]+	282.93965	138.5
[M+Na]+	304.92159	142.5
[M-H]-	280.92509	132.4
[M+NH4]+	299.96619	151.9
[M+K]+	320.89553	144.6
[M+H-H2O]+	264.92963	128.9
[M+HCOO]-	326.93057	150.1
[M+CH3COO]-	340.94622	185.1
[M+Na-2H]-	302.90704	130.1
[M]+	281.93182	137.9
[M]-	281.93292	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe