CID 3001590

6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1h)-one

Structural Information

Molecular Formula
C12H12N2OS
SMILES
CC1=CC(=CC=C1)CC2=CC(=O)NC(=S)N2
InChI
InChI=1S/C12H12N2OS/c1-8-3-2-4-9(5-8)6-10-7-11(15)14-12(16)13-10/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
InChIKey
KHWQJTTWERTQIS-UHFFFAOYSA-N
Compound name
6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

232.06703 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07431 148.8
[M+Na]+ 255.05625 159.2
[M-H]- 231.05975 151.1
[M+NH4]+ 250.10085 163.7
[M+K]+ 271.03019 151.7
[M+H-H2O]+ 215.06429 141.6
[M+HCOO]- 277.06523 163.7
[M+CH3COO]- 291.08088 160.5
[M+Na-2H]- 253.04170 151.7
[M]+ 232.06648 147.9
[M]- 232.06758 147.9
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

No patent data available for this compound.