CID 385233

Nsc676346

Structural Information

Molecular Formula
C19H25ClN4O
SMILES
C1C(CC1(CNC2=CC(=NC(=N2)N)Cl)CO)CCCC3=CC=CC=C3
InChI
InChI=1S/C19H25ClN4O/c20-16-9-17(24-18(21)23-16)22-12-19(13-25)10-15(11-19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9,15,25H,4,7-8,10-13H2,(H3,21,22,23,24)
InChIKey
QTBFZRZEWHBMHT-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(3-phenylpropyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1717 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17898 186.0
[M+Na]+ 383.16092 191.0
[M-H]- 359.16442 190.0
[M+NH4]+ 378.20552 190.9
[M+K]+ 399.13486 186.9
[M+H-H2O]+ 343.16896 170.8
[M+HCOO]- 405.16990 199.7
[M+CH3COO]- 419.18555 218.3
[M+Na-2H]- 381.14637 188.7
[M]+ 360.17115 194.2
[M]- 360.17225 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.