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]+ 229.079386 148.6
[M+Na]+ 251.061328 157.7
[M-H]- 227.064834 152.8
[M+NH4]+ 246.105933 164.6
[M+K]+ 267.035268 152.0
[M+H-H2O]+ 211.069370 140.3
[M+HCOO]- 273.070311 166.0
[M+CH3COO]- 287.085961 160.9
[M+Na-2H]- 249.046776 153.4
[M]+ 228.07156142 150.2
[M]- 228.07265858 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