CID 3073828

5-(3,4-dihydro-2h-1-benzothiopyran-4-yl)-4(1h)-pyrimidinone

Structural Information

Molecular Formula
C13H12N2OS
SMILES
C1CSC2=CC=CC=C2C1C3=CN=CNC3=O
InChI
InChI=1S/C13H12N2OS/c16-13-11(7-14-8-15-13)9-5-6-17-12-4-2-1-3-10(9)12/h1-4,7-9H,5-6H2,(H,14,15,16)
InChIKey
ZGBLVXHSBGWFQE-UHFFFAOYSA-N
Compound name
5-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06703 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07431 150.5
[M+Na]+ 267.05625 159.2
[M-H]- 243.05975 154.0
[M+NH4]+ 262.10085 166.1
[M+K]+ 283.03019 153.0
[M+H-H2O]+ 227.06429 142.7
[M+HCOO]- 289.06523 163.6
[M+CH3COO]- 303.08088 161.8
[M+Na-2H]- 265.04170 155.8
[M]+ 244.06648 148.3
[M]- 244.06758 148.3
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.