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

literature stripe

Patent stripe

patents stripe