CID 136236969

6-chloro-5-nitro-2-(propylthio)pyrimidin-4-ol

Structural Information

Molecular Formula
C7H8ClN3O3S
SMILES
CCCSC1=NC(=C(C(=O)N1)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H8ClN3O3S/c1-2-3-15-7-9-5(8)4(11(13)14)6(12)10-7/h2-3H2,1H3,(H,9,10,12)
InChIKey
GXBABSVBIPUOLI-UHFFFAOYSA-N
Compound name
4-chloro-5-nitro-2-propylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

248.9975 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.00478 146.9
[M+Na]+ 271.98672 160.4
[M+NH4]+ 267.03132 153.7
[M+K]+ 287.96066 155.3
[M-H]- 247.99022 148.0
[M+Na-2H]- 269.97217 151.3
[M]+ 248.99695 149.6
[M]- 248.99805 149.6
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