CID 135438809

63384-61-2

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂S

SMILES

CC1=CC(=O)NC(=N1)SCC2=CC=C(C=C2)OC

InChI

InChI=1S/C13H14N2O2S/c1-9-7-12(16)15-13(14-9)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15,16)

InChIKey

XMFWHLZTTUUQHL-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6
Patents: 262.0776 Da
Monoisotopic Mass: 2.1
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]+	263.084876	156.7
[M+Na]+	285.066818	166.6
[M-H]-	261.070324	160.1
[M+NH4]+	280.111423	171.0
[M+K]+	301.040758	161.0
[M+H-H2O]+	245.074860	148.6
[M+HCOO]-	307.075801	172.8
[M+CH3COO]-	321.091451	192.3
[M+Na-2H]-	283.052266	159.6
[M]+	262.07705142	160.0
[M]-	262.07814858	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe