CID 97075

N6-benzoyladenine

Structural Information

Molecular Formula
C12H9N5O
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)
InChIKey
QQJXZVKXNSFHRI-UHFFFAOYSA-N
Compound name
N-(7H-purin-6-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

3652
Patents

239.0807 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08798 150.0
[M+Na]+ 262.06992 159.6
[M-H]- 238.07342 151.9
[M+NH4]+ 257.11452 163.7
[M+K]+ 278.04386 154.0
[M+H-H2O]+ 222.07796 140.2
[M+HCOO]- 284.07890 170.7
[M+CH3COO]- 298.09455 161.5
[M+Na-2H]- 260.05537 159.0
[M]+ 239.08015 149.4
[M]- 239.08125 149.4
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