CID 3006143

Mls002637714

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂S

SMILES

CC1=CC(NC(=S)N1C2=CC=C(C=C2)[N+](=O)[O-])(C)C

InChI

InChI=1S/C13H15N3O2S/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)16(17)18/h4-8H,1-3H3,(H,14,19)

InChIKey

CPIHDWICCAVJDB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 277.0885 Da
Monoisotopic Mass: 2.5
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]+	278.09578	158.5
[M+Na]+	300.07772	166.2
[M-H]-	276.08122	161.6
[M+NH4]+	295.12232	173.1
[M+K]+	316.05166	156.8
[M+H-H2O]+	260.08576	155.8
[M+HCOO]-	322.08670	172.3
[M+CH3COO]-	336.10235	190.6
[M+Na-2H]-	298.06317	162.3
[M]+	277.08795	155.3
[M]-	277.08905	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe