CID 22222440

299916-78-2

Structural Information

Molecular Formula
C18H20BrN3O2
SMILES
CC(C)(C)OC1=NC=NC2=C1N(C=C2Br)COCC3=CC=CC=C3
InChI
InChI=1S/C18H20BrN3O2/c1-18(2,3)24-17-16-15(20-11-21-17)14(19)9-22(16)12-23-10-13-7-5-4-6-8-13/h4-9,11H,10,12H2,1-3H3
InChIKey
BFODJYCAHLRACJ-UHFFFAOYSA-N
Compound name
7-bromo-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

389.07388 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08116 185.9
[M+Na]+ 412.06310 198.4
[M-H]- 388.06660 192.8
[M+NH4]+ 407.10770 200.6
[M+K]+ 428.03704 186.6
[M+H-H2O]+ 372.07114 183.4
[M+HCOO]- 434.07208 203.3
[M+CH3COO]- 448.08773 214.6
[M+Na-2H]- 410.04855 192.3
[M]+ 389.07333 210.3
[M]- 389.07443 210.3
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