CID 762712

63704-47-2

Structural Information

Molecular Formula

C₁₃H₁₆N₂OS

SMILES

CC1=CC(NC(=S)N1C2=CC(=CC=C2)O)(C)C

InChI

InChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-8,16H,1-3H3,(H,14,17)

InChIKey

OZXSXXNDYSDVEU-UHFFFAOYSA-N

Compound name

3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.09833 Da
Monoisotopic Mass: 2.3
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]+	249.105606	154.4
[M+Na]+	271.087548	163.7
[M-H]-	247.091054	156.3
[M+NH4]+	266.132153	170.8
[M+K]+	287.061488	157.7
[M+H-H2O]+	231.095590	147.9
[M+HCOO]-	293.096531	165.9
[M+CH3COO]-	307.112181	189.1
[M+Na-2H]-	269.072996	155.8
[M]+	248.09778142	152.6
[M]-	248.09887858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.