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

23
Patents

423.05823 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.06551 191.7
[M+Na]+ 446.04745 203.3
[M-H]- 422.05095 201.0
[M+NH4]+ 441.09205 204.1
[M+K]+ 462.02139 190.6
[M+H-H2O]+ 406.05549 187.8
[M+HCOO]- 468.05643 210.7
[M+CH3COO]- 482.07208 203.5
[M+Na-2H]- 444.03290 197.8
[M]+ 423.05768 214.7
[M]- 423.05878 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