CID 617854

Maybridge3_003249

Structural Information

Molecular Formula

C₁₃H₁₁N₃S

SMILES

CC1=NC(=C(C(=N1)SC)C#N)C2=CC=CC=C2

InChI

InChI=1S/C13H11N3S/c1-9-15-12(10-6-4-3-5-7-10)11(8-14)13(16-9)17-2/h3-7H,1-2H3

InChIKey

LQKXUVVCCVFVLX-UHFFFAOYSA-N

Compound name

2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 241.06737 Da
Monoisotopic Mass: 2.8
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]+	242.074646	155.0
[M+Na]+	264.056588	167.0
[M-H]-	240.060094	158.7
[M+NH4]+	259.101193	169.1
[M+K]+	280.030528	161.4
[M+H-H2O]+	224.064630	140.3
[M+HCOO]-	286.065571	168.5
[M+CH3COO]-	300.081221	165.8
[M+Na-2H]-	262.042036	157.7
[M]+	241.06682142	152.4
[M]-	241.06791858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.