CID 16095205

Schembl13138533

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=C3C=COC3=N2)Cl)C
InChI
InChI=1S/C17H16ClN3O2/c1-11(2)5-7-22-15-9-13(3-4-14(15)18)20-17-19-10-12-6-8-23-16(12)21-17/h3-6,8-10H,7H2,1-2H3,(H,19,20,21)
InChIKey
OGEXUUOMDJBJKQ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]furo[2,3-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

329.0931 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 176.6
[M+Na]+ 352.082318 186.8
[M-H]- 328.085824 182.7
[M+NH4]+ 347.126923 190.1
[M+K]+ 368.056258 181.5
[M+H-H2O]+ 312.090360 167.7
[M+HCOO]- 374.091301 194.2
[M+CH3COO]- 388.106951 188.1
[M+Na-2H]- 350.067766 181.3
[M]+ 329.09255142 183.3
[M]- 329.09364858 183.3
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

patents stripe