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]+ 299.18663 173.3
[M+Na]+ 321.16857 177.4
[M-H]- 297.17207 177.7
[M+NH4]+ 316.21317 179.4
[M+K]+ 337.14251 175.4
[M+H-H2O]+ 281.17661 157.7
[M+HCOO]- 343.17755 192.1
[M+CH3COO]- 357.19320 208.0
[M+Na-2H]- 319.15402 178.1
[M]+ 298.17880 178.3
[M]- 298.17990 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.