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

10
Patents

227.05171 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.05899 151.1
[M+Na]+ 250.04093 162.8
[M-H]- 226.04443 154.6
[M+NH4]+ 245.08553 165.5
[M+K]+ 266.01487 157.3
[M+H-H2O]+ 210.04897 136.4
[M+HCOO]- 272.04991 164.9
[M+CH3COO]- 286.06556 162.0
[M+Na-2H]- 248.02638 155.0
[M]+ 227.05116 147.8
[M]- 227.05226 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