CID 16095198

Chembl4547763

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
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]+ 330.10038 176.6
[M+Na]+ 352.08232 186.8
[M-H]- 328.08582 182.7
[M+NH4]+ 347.12692 190.1
[M+K]+ 368.05626 181.5
[M+H-H2O]+ 312.09036 167.7
[M+HCOO]- 374.09130 194.2
[M+CH3COO]- 388.10695 188.1
[M+Na-2H]- 350.06777 181.3
[M]+ 329.09255 183.3
[M]- 329.09365 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

literature stripe

Patent stripe

patents stripe