CID 96753

Pyrimidine, 4-(allylthio)-2-phenyl-

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

7
Patents

228.07211 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07939 148.6
[M+Na]+ 251.06133 157.7
[M-H]- 227.06483 152.8
[M+NH4]+ 246.10593 164.6
[M+K]+ 267.03527 152.0
[M+H-H2O]+ 211.06937 140.3
[M+HCOO]- 273.07031 166.0
[M+CH3COO]- 287.08596 160.9
[M+Na-2H]- 249.04678 153.4
[M]+ 228.07156 150.2
[M]- 228.07266 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe