CID 385281

Nsc676392

Structural Information

Molecular Formula
C17H20ClN3O3
SMILES
C1C(CC1(CO)COC2=CC(=NC(=N2)N)Cl)OCC3=CC=CC=C3
InChI
InChI=1S/C17H20ClN3O3/c18-14-6-15(21-16(19)20-14)24-11-17(10-22)7-13(8-17)23-9-12-4-2-1-3-5-12/h1-6,13,22H,7-11H2,(H2,19,20,21)
InChIKey
LEDKQTQKGHQRAU-UHFFFAOYSA-N
Compound name
[1-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]-3-phenylmethoxycyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.11932 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12660 176.5
[M+Na]+ 372.10854 182.9
[M-H]- 348.11204 181.1
[M+NH4]+ 367.15314 182.0
[M+K]+ 388.08248 180.5
[M+H-H2O]+ 332.11658 162.0
[M+HCOO]- 394.11752 190.4
[M+CH3COO]- 408.13317 211.8
[M+Na-2H]- 370.09399 180.2
[M]+ 349.11877 187.5
[M]- 349.11987 187.5
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.