CID 24845028

4-amino-6-chloro-2-methyl-6-octylpyrimidine

Structural Information

Molecular Formula
C13H24ClN3
SMILES
CCCCCCCCC1(C=C(NC(=N1)C)N)Cl
InChI
InChI=1S/C13H24ClN3/c1-3-4-5-6-7-8-9-13(14)10-12(15)16-11(2)17-13/h10H,3-9,15H2,1-2H3,(H,16,17)
InChIKey
ADZXCXMUOPIIOY-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-4-octyl-1H-pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.16586 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.17314 161.4
[M+Na]+ 280.15508 168.3
[M-H]- 256.15858 159.7
[M+NH4]+ 275.19968 177.7
[M+K]+ 296.12902 162.5
[M+H-H2O]+ 240.16312 154.9
[M+HCOO]- 302.16406 174.9
[M+CH3COO]- 316.17971 196.3
[M+Na-2H]- 278.14053 164.6
[M]+ 257.16531 161.5
[M]- 257.16641 161.5
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.