CID 135744258

2-(2-dimethylaminobenzyl)thio-6-methyl-4(3h)-pyrimidinone

Structural Information

Molecular Formula

C₁₄H₁₇N₃OS

SMILES

CC1=CC(=O)NC(=N1)SCC2=CC=CC=C2N(C)C

InChI

InChI=1S/C14H17N3OS/c1-10-8-13(18)16-14(15-10)19-9-11-6-4-5-7-12(11)17(2)3/h4-8H,9H2,1-3H3,(H,15,16,18)

InChIKey

VISKAOXEWLBHES-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 275.10922 Da
Monoisotopic Mass: 2.2
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]+	276.116496	161.6
[M+Na]+	298.098438	170.4
[M-H]-	274.101944	166.2
[M+NH4]+	293.143043	175.7
[M+K]+	314.072378	165.2
[M+H-H2O]+	258.106480	152.9
[M+HCOO]-	320.107421	178.6
[M+CH3COO]-	334.123071	201.5
[M+Na-2H]-	296.083886	164.0
[M]+	275.10867142	164.4
[M]-	275.10976858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe