CID 492802

Schembl8567704

Structural Information

Molecular Formula
C14H14Cl2N4OS
SMILES
CC(C1=NC(=C(C(=C1)C=C)OC)Cl)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H14Cl2N4OS/c1-4-8-5-9(18-13(16)12(8)21-3)7(2)22-14-19-10(15)6-11(17)20-14/h4-7H,1H2,2-3H3,(H2,17,19,20)
InChIKey
OPQJKKYKTVEFLF-UHFFFAOYSA-N
Compound name
6-chloro-2-[1-(6-chloro-4-ethenyl-5-methoxypyridin-2-yl)ethylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

356.02655 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03383 175.2
[M+Na]+ 379.01577 186.2
[M-H]- 355.01927 177.8
[M+NH4]+ 374.06037 186.2
[M+K]+ 394.98971 178.5
[M+H-H2O]+ 339.02381 167.6
[M+HCOO]- 401.02475 180.5
[M+CH3COO]- 415.04040 213.7
[M+Na-2H]- 377.00122 174.2
[M]+ 356.02600 181.1
[M]- 356.02710 181.1
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