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]+ 241.108376 150.7
[M+Na]+ 263.090318 160.7
[M-H]- 239.093824 154.0
[M+NH4]+ 258.134923 166.1
[M+K]+ 279.064258 155.2
[M+H-H2O]+ 223.098360 141.5
[M+HCOO]- 285.099301 173.3
[M+CH3COO]- 299.114951 163.0
[M+Na-2H]- 261.075766 159.5
[M]+ 240.10055142 151.7
[M]- 240.10164858 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

literature stripe

Patent stripe

patents stripe