CID 385250

Nsc676362

Structural Information

Molecular Formula
C17H22ClN5O
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)N)CO)CC3=CC=CC=C3
InChI
InChI=1S/C17H22ClN5O/c18-14-13(19)15(23-16(20)22-14)21-9-17(10-24)7-12(8-17)6-11-4-2-1-3-5-11/h1-5,12,24H,6-10,19H2,(H3,20,21,22,23)
InChIKey
SYQKBMYALNWEIH-UHFFFAOYSA-N
Compound name
[3-benzyl-1-[[(2,5-diamino-6-chloropyrimidin-4-yl)amino]methyl]cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.15128 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15856 184.2
[M+Na]+ 370.14050 189.9
[M-H]- 346.14400 188.4
[M+NH4]+ 365.18510 189.2
[M+K]+ 386.11444 186.3
[M+H-H2O]+ 330.14854 169.1
[M+HCOO]- 392.14948 198.8
[M+CH3COO]- 406.16513 218.5
[M+Na-2H]- 368.12595 186.5
[M]+ 347.15073 190.5
[M]- 347.15183 190.5
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.