CID 3021384

Brn 4458049

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CCC1=CC=CC=C1N2C(=O)C=CN=C2SC
InChI
InChI=1S/C13H14N2OS/c1-3-10-6-4-5-7-11(10)15-12(16)8-9-14-13(15)17-2/h4-9H,3H2,1-2H3
InChIKey
GPAXWLNGLCTBLD-UHFFFAOYSA-N
Compound name
3-(2-ethylphenyl)-2-methylsulfanylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08269 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 152.8
[M+Na]+ 269.07191 163.4
[M-H]- 245.07541 157.7
[M+NH4]+ 264.11651 168.6
[M+K]+ 285.04585 158.2
[M+H-H2O]+ 229.07995 144.7
[M+HCOO]- 291.08089 170.2
[M+CH3COO]- 305.09654 192.8
[M+Na-2H]- 267.05736 156.1
[M]+ 246.08214 156.6
[M]- 246.08324 156.6
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.