CID 3040814

N-6-purinylanthranilate of ethanolamine

Structural Information

Molecular Formula
C12H9N5O2
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H9N5O2/c18-12(19)7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)
InChIKey
RXJFLVFJKUYTGJ-UHFFFAOYSA-N
Compound name
2-(7H-purin-6-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.07562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08290 154.1
[M+Na]+ 278.06484 167.5
[M+NH4]+ 273.10944 160.0
[M+K]+ 294.03878 164.2
[M-H]- 254.06834 155.3
[M+Na-2H]- 276.05029 161.6
[M]+ 255.07507 156.0
[M]- 255.07617 156.0
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.