CID 3043348

2-dimethylamino-4-(2'-diethylamine)ethylamino-5-methylthio-6-chloropyrimidine

Structural Information

Molecular Formula
C13H24ClN5S
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(C)C)Cl)SC
InChI
InChI=1S/C13H24ClN5S/c1-6-19(7-2)9-8-15-12-10(20-5)11(14)16-13(17-12)18(3)4/h6-9H2,1-5H3,(H,15,16,17)
InChIKey
PMSWIYDRFMOOAK-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(diethylamino)ethyl]-2-N,2-N-dimethyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.1441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15138 174.3
[M+Na]+ 340.13332 181.1
[M-H]- 316.13682 177.9
[M+NH4]+ 335.17792 188.6
[M+K]+ 356.10726 177.5
[M+H-H2O]+ 300.14136 165.9
[M+HCOO]- 362.14230 188.8
[M+CH3COO]- 376.15795 221.0
[M+Na-2H]- 338.11877 174.7
[M]+ 317.14355 181.9
[M]- 317.14465 181.9
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

patents stripe