CID 385258

Nsc676369

Structural Information

Molecular Formula
C19H23ClN4O2
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)C=O)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C19H23ClN4O2/c20-16-15(10-25)17(24-18(21)23-16)22-11-19(12-26)8-14(9-19)7-6-13-4-2-1-3-5-13/h1-5,10,14,26H,6-9,11-12H2,(H3,21,22,23,24)
InChIKey
KHYIYHSQSYBJBJ-UHFFFAOYSA-N
Compound name
2-amino-4-chloro-6-[[1-(hydroxymethyl)-3-(2-phenylethyl)cyclobutyl]methylamino]pyrimidine-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

374.15094 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.15822 189.0
[M+Na]+ 397.14016 194.7
[M-H]- 373.14366 193.4
[M+NH4]+ 392.18476 193.3
[M+K]+ 413.11410 190.9
[M+H-H2O]+ 357.14820 173.9
[M+HCOO]- 419.14914 203.0
[M+CH3COO]- 433.16479 221.0
[M+Na-2H]- 395.12561 191.0
[M]+ 374.15039 198.2
[M]- 374.15149 198.2
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.