CID 385199

Nsc676313

Structural Information

Molecular Formula
C18H23ClN4O
SMILES
C1C(CC1(CNC2=NC(=NC=C2Cl)N)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C18H23ClN4O/c19-15-10-21-17(20)23-16(15)22-11-18(12-24)8-14(9-18)7-6-13-4-2-1-3-5-13/h1-5,10,14,24H,6-9,11-12H2,(H3,20,21,22,23)
InChIKey
HTJOWPAOCKGKIL-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-5-chloropyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15604 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16332 181.7
[M+Na]+ 369.14526 187.1
[M-H]- 345.14876 185.9
[M+NH4]+ 364.18986 187.1
[M+K]+ 385.11920 183.3
[M+H-H2O]+ 329.15330 166.7
[M+HCOO]- 391.15424 195.8
[M+CH3COO]- 405.16989 215.5
[M+Na-2H]- 367.13071 185.0
[M]+ 346.15549 189.6
[M]- 346.15659 189.6
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.