CID 492866

6-tert-butyl-2-(2-naphthylmethylsulfanyl)pyrimidin-4-amine

Structural Information

Molecular Formula

C₁₉H₂₁N₃S

SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC3=CC=CC=C3C=C2)N

InChI

InChI=1S/C19H21N3S/c1-19(2,3)16-11-17(20)22-18(21-16)23-12-13-8-9-14-6-4-5-7-15(14)10-13/h4-11H,12H2,1-3H3,(H2,20,21,22)

InChIKey

VELWXVBKMNEIOA-UHFFFAOYSA-N

Compound name

6-tert-butyl-2-(naphthalen-2-ylmethylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 323.14563 Da
Monoisotopic Mass: 5.2
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]+	324.152906	178.2
[M+Na]+	346.134848	186.9
[M-H]-	322.138354	182.7
[M+NH4]+	341.179453	191.2
[M+K]+	362.108788	179.8
[M+H-H2O]+	306.142890	169.3
[M+HCOO]-	368.143831	191.8
[M+CH3COO]-	382.159481	188.2
[M+Na-2H]-	344.120296	182.4
[M]+	323.14508142	179.9
[M]-	323.14617858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.