CID 9579085

(5e)-2-amino-4-chloro-6-[[1-(hydroxymethyl)-3-phenethyl-cyclobutyl]methylamino]pyrimidine-5-carbaldehyde oxime

Structural Information

Molecular Formula
C19H24ClN5O2
SMILES
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)/C=N/O)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C19H24ClN5O2/c20-16-15(10-23-27)17(25-18(21)24-16)22-11-19(12-26)8-14(9-19)7-6-13-4-2-1-3-5-13/h1-5,10,14,26-27H,6-9,11-12H2,(H3,21,22,24,25)/b23-10+
InChIKey
FYWAMRDPUGLZLJ-AUEPDCJTSA-N
Compound name
[1-[[[2-amino-6-chloro-5-[(E)-hydroxyiminomethyl]pyrimidin-4-yl]amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.16187 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16915 193.6
[M+Na]+ 412.15109 198.3
[M-H]- 388.15459 197.9
[M+NH4]+ 407.19569 197.0
[M+K]+ 428.12503 194.9
[M+H-H2O]+ 372.15913 177.9
[M+HCOO]- 434.16007 208.5
[M+CH3COO]- 448.17572 225.6
[M+Na-2H]- 410.13654 196.0
[M]+ 389.16132 202.1
[M]- 389.16242 202.1
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.