CID 11812212

299917-00-3

Structural Information

Molecular Formula
C21H19BrN4O2
SMILES
C1=CC=C(C=C1)COCN2C=C(C3=C2C(=NC(=N3)N)OCC4=CC=CC=C4)Br
InChI
InChI=1S/C21H19BrN4O2/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,(H2,23,24,25)
InChIKey
TXHHAOVCCJMUNN-UHFFFAOYSA-N
Compound name
7-bromo-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

438.06915 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07643 200.6
[M+Na]+ 461.05837 206.8
[M+NH4]+ 456.10297 204.1
[M+K]+ 477.03231 205.4
[M-H]- 437.06187 204.3
[M+Na-2H]- 459.04382 206.0
[M]+ 438.06860 201.5
[M]- 438.06970 201.5
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