CID 453716

3',5'-diclhept

Structural Information

Molecular Formula
C14H14Cl2N2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H14Cl2N2O4S/c1-8-12(20)17-14(21)18(7-22-3-2-19)13(8)23-11-5-9(15)4-10(16)6-11/h4-6,19H,2-3,7H2,1H3,(H,17,20,21)
InChIKey
JIUORDFAVCUCGX-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

376.00513 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.01241 174.5
[M+Na]+ 398.99435 186.2
[M-H]- 374.99785 176.8
[M+NH4]+ 394.03895 185.4
[M+K]+ 414.96829 178.4
[M+H-H2O]+ 359.00239 168.4
[M+HCOO]- 421.00333 179.7
[M+CH3COO]- 435.01898 208.2
[M+Na-2H]- 396.97980 174.0
[M]+ 376.00458 182.5
[M]- 376.00568 182.5
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

patents stripe