CID 96753

4-(allylthio)-2-phenylpyrimidine

Structural Information

Molecular Formula

C₁₃H₁₂N₂S

SMILES

C=CCSC1=NC(=NC=C1)C2=CC=CC=C2

InChI

InChI=1S/C13H12N2S/c1-2-10-16-12-8-9-14-13(15-12)11-6-4-3-5-7-11/h2-9H,1,10H2

InChIKey

PWWLXLYEUHJYMB-UHFFFAOYSA-N

Compound name

2-phenyl-4-prop-2-enylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.07211 Da
Monoisotopic Mass: 3.4
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]+	229.07939	149.7
[M+Na]+	251.06133	165.4
[M+NH4]+	246.10593	159.0
[M+K]+	267.03527	154.4
[M-H]-	227.06483	154.2
[M+Na-2H]-	249.04678	159.7
[M]+	228.07156	153.9
[M]-	228.07266	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe