CID 11448012

8-bromo-6-chloro-9-methyl-9h-purine

Structural Information

Molecular Formula
C6H4BrClN4
SMILES
CN1C2=C(C(=NC=N2)Cl)N=C1Br
InChI
InChI=1S/C6H4BrClN4/c1-12-5-3(11-6(12)7)4(8)9-2-10-5/h2H,1H3
InChIKey
FFTBOYSKNOPAOB-UHFFFAOYSA-N
Compound name
8-bromo-6-chloro-9-methylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

245.93079 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.93807 135.7
[M+Na]+ 268.92001 153.5
[M-H]- 244.92351 139.2
[M+NH4]+ 263.96461 156.2
[M+K]+ 284.89395 141.0
[M+H-H2O]+ 228.92805 135.1
[M+HCOO]- 290.92899 151.5
[M+CH3COO]- 304.94464 151.9
[M+Na-2H]- 266.90546 145.5
[M]+ 245.93024 158.8
[M]- 245.93134 158.8
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