CID 4135534

4-methyl-6-phenyl-2-pyrimidinyl thiocyanate

Structural Information

Molecular Formula
C12H9N3S
SMILES
CC1=CC(=NC(=N1)SC#N)C2=CC=CC=C2
InChI
InChI=1S/C12H9N3S/c1-9-7-11(10-5-3-2-4-6-10)15-12(14-9)16-8-13/h2-7H,1H3
InChIKey
ZPZBUBSDPGQQSZ-UHFFFAOYSA-N
Compound name
(4-methyl-6-phenylpyrimidin-2-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

227.05171 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.058986 151.1
[M+Na]+ 250.040928 162.8
[M-H]- 226.044434 154.6
[M+NH4]+ 245.085533 165.5
[M+K]+ 266.014868 157.3
[M+H-H2O]+ 210.048970 136.4
[M+HCOO]- 272.049911 164.9
[M+CH3COO]- 286.065561 162.0
[M+Na-2H]- 248.026376 155.0
[M]+ 227.05116142 147.8
[M]- 227.05225858 147.8
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