CID 715965

6-(4-methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C12H9N3OS
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)C#N
InChI
InChI=1S/C12H9N3OS/c1-7-2-4-8(5-3-7)10-9(6-13)11(16)15-12(17)14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKey
KWPORPUTWFECTQ-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

243.04663 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05391 158.6
[M+Na]+ 266.03585 171.1
[M-H]- 242.03935 160.3
[M+NH4]+ 261.08045 171.4
[M+K]+ 282.00979 163.8
[M+H-H2O]+ 226.04389 144.9
[M+HCOO]- 288.04483 170.0
[M+CH3COO]- 302.06048 168.5
[M+Na-2H]- 264.02130 159.9
[M]+ 243.04608 152.6
[M]- 243.04718 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe