CID 3041902

4(1h)-pyrimidinone, 5-(2-thienyl)-

Structural Information

Molecular Formula
C8H6N2OS
SMILES
C1=CSC(=C1)C2=CN=CNC2=O
InChI
InChI=1S/C8H6N2OS/c11-8-6(4-9-5-10-8)7-2-1-3-12-7/h1-5H,(H,9,10,11)
InChIKey
WFDUTZFILXSXNT-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.02008 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02736 133.1
[M+Na]+ 201.00930 143.9
[M-H]- 177.01280 137.0
[M+NH4]+ 196.05390 152.4
[M+K]+ 216.98324 139.6
[M+H-H2O]+ 161.01734 126.5
[M+HCOO]- 223.01828 151.7
[M+CH3COO]- 237.03393 147.0
[M+Na-2H]- 198.99475 137.1
[M]+ 178.01953 133.6
[M]- 178.02063 133.6
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

patents stripe