CID 385195

Nsc676310

Structural Information

Molecular Formula
C17H22N4O2
SMILES
C1C(CC1(CNC2=NC(=NC=C2)N)CO)OCC3=CC=CC=C3
InChI
InChI=1S/C17H22N4O2/c18-16-19-7-6-15(21-16)20-11-17(12-22)8-14(9-17)23-10-13-4-2-1-3-5-13/h1-7,14,22H,8-12H2,(H3,18,19,20,21)
InChIKey
PSNDXYIUOKOTQI-UHFFFAOYSA-N
Compound name
[1-[[(2-aminopyrimidin-4-yl)amino]methyl]-3-phenylmethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1743 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18158 175.5
[M+Na]+ 337.16352 179.2
[M-H]- 313.16702 179.8
[M+NH4]+ 332.20812 180.8
[M+K]+ 353.13746 178.0
[M+H-H2O]+ 297.17156 159.6
[M+HCOO]- 359.17250 194.4
[M+CH3COO]- 373.18815 210.1
[M+Na-2H]- 335.14897 180.3
[M]+ 314.17375 181.8
[M]- 314.17485 181.8
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.