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 153.4
[M+Na]+ 278.06484 163.1
[M-H]- 254.06834 154.4
[M+NH4]+ 273.10944 165.8
[M+K]+ 294.03878 157.4
[M+H-H2O]+ 238.07288 144.1
[M+HCOO]- 300.07382 172.8
[M+CH3COO]- 314.08947 164.4
[M+Na-2H]- 276.05029 161.2
[M]+ 255.07507 152.9
[M]- 255.07617 152.9
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.