CID 470536

4-amino-6-chloro-2-(4-methoxyphenylmethylthio)-pyrimidine

Structural Information

Molecular Formula
C12H12ClN3OS
SMILES
COC1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H12ClN3OS/c1-17-9-4-2-8(3-5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKey
NFKIZZKKEXHBNB-UHFFFAOYSA-N
Compound name
6-chloro-2-[(4-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

281.03897 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.04625 158.6
[M+Na]+ 304.02819 168.9
[M-H]- 280.03169 162.8
[M+NH4]+ 299.07279 173.2
[M+K]+ 320.00213 162.5
[M+H-H2O]+ 264.03623 150.9
[M+HCOO]- 326.03717 171.9
[M+CH3COO]- 340.05282 170.4
[M+Na-2H]- 302.01364 161.7
[M]+ 281.03842 162.9
[M]- 281.03952 162.9
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

No patent data available for this compound.