CID 385235

Nsc676348

Structural Information

Molecular Formula
C16H19ClN4O
SMILES
C1C(CC1(CNC2=CC(=NC(=N2)N)Cl)CO)C3=CC=CC=C3
InChI
InChI=1S/C16H19ClN4O/c17-13-6-14(21-15(18)20-13)19-9-16(10-22)7-12(8-16)11-4-2-1-3-5-11/h1-6,12,22H,7-10H2,(H3,18,19,20,21)
InChIKey
GCEPYXIYONHYEE-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-phenylcyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12473 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13201 173.0
[M+Na]+ 341.11395 179.4
[M-H]- 317.11745 177.6
[M+NH4]+ 336.15855 179.6
[M+K]+ 357.08789 175.9
[M+H-H2O]+ 301.12199 158.5
[M+HCOO]- 363.12293 187.8
[M+CH3COO]- 377.13858 209.8
[M+Na-2H]- 339.09940 177.3
[M]+ 318.12418 180.3
[M]- 318.12528 180.3
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.