CID 3079029

Brn 3624438

Structural Information

Molecular Formula
C14H13ClN2O3S
SMILES
CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H13ClN2O3S/c1-2-19-14(18)8-21-13-7-12(16-9-17-13)20-11-5-3-10(15)4-6-11/h3-7,9H,2,8H2,1H3
InChIKey
OYNSIHMPCQAEEB-UHFFFAOYSA-N
Compound name
ethyl 2-[6-(4-chlorophenoxy)pyrimidin-4-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.03354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04082 168.0
[M+Na]+ 347.02276 177.1
[M-H]- 323.02626 172.3
[M+NH4]+ 342.06736 180.9
[M+K]+ 362.99670 172.0
[M+H-H2O]+ 307.03080 159.8
[M+HCOO]- 369.03174 180.0
[M+CH3COO]- 383.04739 202.4
[M+Na-2H]- 345.00821 170.5
[M]+ 324.03299 175.8
[M]- 324.03409 175.8
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.