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

25
Patents

245.93079 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.938066 135.7
[M+Na]+ 268.920008 153.5
[M-H]- 244.923514 139.2
[M+NH4]+ 263.964613 156.2
[M+K]+ 284.893948 141.0
[M+H-H2O]+ 228.928050 135.1
[M+HCOO]- 290.928991 151.5
[M+CH3COO]- 304.944641 151.9
[M+Na-2H]- 266.905456 145.5
[M]+ 245.93024142 158.8
[M]- 245.93133858 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