CID 22222452

299916-80-6

Structural Information

Molecular Formula
C21H18BrN3O2
SMILES
C1=CC=C(C=C1)COCN2C=C(C3=C2C(=NC=N3)OCC4=CC=CC=C4)Br
InChI
InChI=1S/C21H18BrN3O2/c22-18-11-25(15-26-12-16-7-3-1-4-8-16)20-19(18)23-14-24-21(20)27-13-17-9-5-2-6-10-17/h1-11,14H,12-13,15H2
InChIKey
DVIKEGYGWXQCDD-UHFFFAOYSA-N
Compound name
7-bromo-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

423.05823 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.065506 191.7
[M+Na]+ 446.047448 203.3
[M-H]- 422.050954 201.0
[M+NH4]+ 441.092053 204.1
[M+K]+ 462.021388 190.6
[M+H-H2O]+ 406.055490 187.8
[M+HCOO]- 468.056431 210.7
[M+CH3COO]- 482.072081 203.5
[M+Na-2H]- 444.032896 197.8
[M]+ 423.05768142 214.7
[M]- 423.05877858 214.7
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