CID 145874658

2375273-59-7

Structural Information

Molecular Formula
C9H13ClN2OS
SMILES
CC(C)(C)SC1=NC(=CC(=O)N1)CCl
InChI
InChI=1S/C9H13ClN2OS/c1-9(2,3)14-8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13)
InChIKey
OAAJZSDKXBPFEP-UHFFFAOYSA-N
Compound name
2-tert-butylsulfanyl-4-(chloromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.04372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05100 147.9
[M+Na]+ 255.03294 158.2
[M-H]- 231.03644 148.2
[M+NH4]+ 250.07754 164.7
[M+K]+ 271.00688 152.7
[M+H-H2O]+ 215.04098 142.5
[M+HCOO]- 277.04192 157.3
[M+CH3COO]- 291.05757 184.8
[M+Na-2H]- 253.01839 151.0
[M]+ 232.04317 151.6
[M]- 232.04427 151.6
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.