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

25
Patents

438.06915 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.076426 194.6
[M+Na]+ 461.058368 205.9
[M-H]- 437.061874 203.7
[M+NH4]+ 456.102973 206.0
[M+K]+ 477.032308 192.6
[M+H-H2O]+ 421.066410 190.2
[M+HCOO]- 483.067351 213.9
[M+CH3COO]- 497.083001 205.8
[M+Na-2H]- 459.043816 199.8
[M]+ 438.06860142 216.5
[M]- 438.06969858 216.5
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