CID 500512

[1-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-benzyl-cyclobutyl]methanol

Structural Information

Molecular Formula
C17H22N4O
SMILES
C1C(CC1(CNC2=NC(=NC=C2)N)CO)CC3=CC=CC=C3
InChI
InChI=1S/C17H22N4O/c18-16-19-7-6-15(21-16)20-11-17(12-22)9-14(10-17)8-13-4-2-1-3-5-13/h1-7,14,22H,8-12H2,(H3,18,19,20,21)
InChIKey
OKWWHCQMZLYMIP-UHFFFAOYSA-N
Compound name
[1-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-benzylcyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.17935 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.186626 173.3
[M+Na]+ 321.168568 177.4
[M-H]- 297.172074 177.7
[M+NH4]+ 316.213173 179.4
[M+K]+ 337.142508 175.4
[M+H-H2O]+ 281.176610 157.7
[M+HCOO]- 343.177551 192.1
[M+CH3COO]- 357.193201 208.0
[M+Na-2H]- 319.154016 178.1
[M]+ 298.17880142 178.3
[M]- 298.17989858 178.3
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.