CID 5747166

84905-69-1

Structural Information

Molecular Formula
C13H12N4O
SMILES
COC1=CC=C(C=C1)NC2=NC=NC3=C2NC=C3
InChI
InChI=1S/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-12-11(6-7-14-12)15-8-16-13/h2-8,14H,1H3,(H,15,16,17)
InChIKey
MQCDBQRXSULGGB-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

240.1011 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 150.7
[M+Na]+ 263.09032 160.7
[M-H]- 239.09382 154.0
[M+NH4]+ 258.13492 166.1
[M+K]+ 279.06426 155.2
[M+H-H2O]+ 223.09836 141.5
[M+HCOO]- 285.09930 173.3
[M+CH3COO]- 299.11495 163.0
[M+Na-2H]- 261.07577 159.5
[M]+ 240.10055 151.7
[M]- 240.10165 151.7
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

No patent data available for this compound.