CID 385241

Nsc676354

Structural Information

Molecular Formula
C12H19ClN4O
SMILES
C1CCC(CC1)(CNC2=CC(=NC(=N2)N)Cl)CO
InChI
InChI=1S/C12H19ClN4O/c13-9-6-10(17-11(14)16-9)15-7-12(8-18)4-2-1-3-5-12/h6,18H,1-5,7-8H2,(H3,14,15,16,17)
InChIKey
FGFQSPRDQMLFIW-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.12473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13201 160.5
[M+Na]+ 293.11395 166.3
[M-H]- 269.11745 161.9
[M+NH4]+ 288.15855 175.3
[M+K]+ 309.08789 161.0
[M+H-H2O]+ 253.12199 152.7
[M+HCOO]- 315.12293 174.2
[M+CH3COO]- 329.13858 196.9
[M+Na-2H]- 291.09940 165.4
[M]+ 270.12418 156.0
[M]- 270.12528 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.