CID 22222443

299917-07-0

Structural Information

Molecular Formula
C21H17BrFN3O2
SMILES
C1=CC=C(C=C1)COCN2C=C(C3=C2C(=NC(=N3)F)OCC4=CC=CC=C4)Br
InChI
InChI=1S/C21H17BrFN3O2/c22-17-11-26(14-27-12-15-7-3-1-4-8-15)19-18(17)24-21(23)25-20(19)28-13-16-9-5-2-6-10-16/h1-11H,12-14H2
InChIKey
WNGDHROQWCRUJV-UHFFFAOYSA-N
Compound name
7-bromo-2-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

441.04883 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05611 196.4
[M+Na]+ 464.03805 208.8
[M-H]- 440.04155 204.8
[M+NH4]+ 459.08265 208.3
[M+K]+ 480.01199 195.6
[M+H-H2O]+ 424.04609 191.6
[M+HCOO]- 486.04703 214.3
[M+CH3COO]- 500.06268 207.8
[M+Na-2H]- 462.02350 201.0
[M]+ 441.04828 218.9
[M]- 441.04938 218.9
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