CID 22025927

Ec 801-713-7

Structural Information

Molecular Formula
C16H18ClN3O3S
SMILES
CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)SC
InChI
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)
InChIKey
WLOQDGSMJNYRRC-UHFFFAOYSA-N
Compound name
ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

367.07574 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08302 181.3
[M+Na]+ 390.06496 190.1
[M-H]- 366.06846 185.8
[M+NH4]+ 385.10956 192.5
[M+K]+ 406.03890 184.5
[M+H-H2O]+ 350.07300 172.8
[M+HCOO]- 412.07394 193.4
[M+CH3COO]- 426.08959 215.6
[M+Na-2H]- 388.05041 182.0
[M]+ 367.07519 189.8
[M]- 367.07629 189.8
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