CID 137552069

2-[3-[(2-azanyl-9~{h}-purin-6-yl)oxy]phenyl]ethanoic acid

Structural Information

Molecular Formula
C13H11N5O3
SMILES
C1=CC(=CC(=C1)OC2=NC(=NC3=C2NC=N3)N)CC(=O)O
InChI
InChI=1S/C13H11N5O3/c14-13-17-11-10(15-6-16-11)12(18-13)21-8-3-1-2-7(4-8)5-9(19)20/h1-4,6H,5H2,(H,19,20)(H3,14,15,16,17,18)
InChIKey
BLWZOYNPKKUDEW-UHFFFAOYSA-N
Compound name
2-[3-[(2-amino-7H-purin-6-yl)oxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

285.08618 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.093456 161.6
[M+Na]+ 308.075398 171.5
[M-H]- 284.078904 162.4
[M+NH4]+ 303.120003 172.7
[M+K]+ 324.049338 166.0
[M+H-H2O]+ 268.083440 152.3
[M+HCOO]- 330.084381 180.2
[M+CH3COO]- 344.100031 172.1
[M+Na-2H]- 306.060846 167.2
[M]+ 285.08563142 162.3
[M]- 285.08672858 162.3
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