CID 5493435

Benzamide, 4-nitro-n-purin-6-yl-

Structural Information

Molecular Formula
C12H8N6O3
SMILES
C1=CC(=CC=C1C(=O)NC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C12H8N6O3/c19-12(7-1-3-8(4-2-7)18(20)21)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17,19)
InChIKey
MAYPTSUDLAWBGU-UHFFFAOYSA-N
Compound name
4-nitro-N-(7H-purin-6-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.0658 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07308 155.6
[M+Na]+ 307.05502 163.4
[M-H]- 283.05852 158.1
[M+NH4]+ 302.09962 166.3
[M+K]+ 323.02896 154.5
[M+H-H2O]+ 267.06306 150.1
[M+HCOO]- 329.06400 177.2
[M+CH3COO]- 343.07965 191.9
[M+Na-2H]- 305.04047 166.6
[M]+ 284.06525 153.6
[M]- 284.06635 153.6
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

patents stripe