CID 3086785

Brn 5615358

Structural Information

Molecular Formula
C14H10N6O2
SMILES
CN1C(=CN2C1=NC3=NC=NC=C32)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C14H10N6O2/c1-18-12(9-2-4-10(5-3-9)20(21)22)7-19-11-6-15-8-16-13(11)17-14(18)19/h2-8H,1H3
InChIKey
JXDNVMGOIQPPRZ-UHFFFAOYSA-N
Compound name
6-methyl-7-(4-nitrophenyl)purino[7,8-a]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.08652 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09380 163.4
[M+Na]+ 317.07574 175.4
[M-H]- 293.07924 168.2
[M+NH4]+ 312.12034 176.8
[M+K]+ 333.04968 165.9
[M+H-H2O]+ 277.08378 157.7
[M+HCOO]- 339.08472 185.6
[M+CH3COO]- 353.10037 197.4
[M+Na-2H]- 315.06119 172.7
[M]+ 294.08597 166.6
[M]- 294.08707 166.6
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

No patent data available for this compound.