CID 135410017

82551-97-1

Structural Information

Molecular Formula
C8H9Cl3N2O2S
SMILES
CC1=C(C(=O)NC(=N1)C(Cl)(Cl)Cl)SCCO
InChI
InChI=1S/C8H9Cl3N2O2S/c1-4-5(16-3-2-14)6(15)13-7(12-4)8(9,10)11/h14H,2-3H2,1H3,(H,12,13,15)
InChIKey
LRBZAAPEYSGAJK-UHFFFAOYSA-N
Compound name
5-(2-hydroxyethylsulfanyl)-4-methyl-2-(trichloromethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

301.94504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.95232 155.1
[M+Na]+ 324.93426 165.5
[M-H]- 300.93776 153.1
[M+NH4]+ 319.97886 168.8
[M+K]+ 340.90820 158.6
[M+H-H2O]+ 284.94230 151.5
[M+HCOO]- 346.94324 153.3
[M+CH3COO]- 360.95889 192.6
[M+Na-2H]- 322.91971 156.3
[M]+ 301.94449 158.7
[M]- 301.94559 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.