CID 385231

Nsc676344

Structural Information

Molecular Formula
C17H21ClN4O
SMILES
C1C(CC1(CNC2=CC(=NC(=N2)N)Cl)CO)CC3=CC=CC=C3
InChI
InChI=1S/C17H21ClN4O/c18-14-7-15(22-16(19)21-14)20-10-17(11-23)8-13(9-17)6-12-4-2-1-3-5-12/h1-5,7,13,23H,6,8-11H2,(H3,19,20,21,22)
InChIKey
NTDUGCCSGYVSPG-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-benzylcyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.14038 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14766 177.4
[M+Na]+ 355.12960 183.3
[M-H]- 331.13310 181.8
[M+NH4]+ 350.17420 183.4
[M+K]+ 371.10354 179.6
[M+H-H2O]+ 315.13764 162.6
[M+HCOO]- 377.13858 191.8
[M+CH3COO]- 391.15423 212.6
[M+Na-2H]- 353.11505 181.1
[M]+ 332.13983 184.9
[M]- 332.14093 184.9
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.