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]+ 330.10038 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

No literature data available for this compound.

Patent stripe

patents stripe