CID 135435085

123994-76-3

Structural Information

Molecular Formula
C11H7Br2N5O
SMILES
C1=CC(=C(C=C1NC2=NC3=C(C(=O)N2)NC=N3)Br)Br
InChI
InChI=1S/C11H7Br2N5O/c12-6-2-1-5(3-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
InChIKey
RXTCNVZMISLRJJ-UHFFFAOYSA-N
Compound name
2-(3,4-dibromoanilino)-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

382.90173 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.90901 150.5
[M+Na]+ 405.89095 162.8
[M-H]- 381.89445 155.5
[M+NH4]+ 400.93555 164.0
[M+K]+ 421.86489 145.9
[M+H-H2O]+ 365.89899 157.4
[M+HCOO]- 427.89993 164.3
[M+CH3COO]- 441.91558 163.1
[M+Na-2H]- 403.87640 159.0
[M]+ 382.90118 183.8
[M]- 382.90228 183.8
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

No patent data available for this compound.