CID 9672054

443960-12-1

Structural Information

Molecular Formula
C14H13BrN6O2
SMILES
CN1C2=C(N=C1N/N=C/C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H13BrN6O2/c1-20-10-11(21(2)14(23)18-12(10)22)17-13(20)19-16-7-8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,17,19)(H,18,22,23)/b16-7+
InChIKey
BYRVLKUQCNFEQU-FRKPEAEDSA-N
Compound name
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.02835 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03563 172.3
[M+Na]+ 399.01757 187.4
[M-H]- 375.02107 179.2
[M+NH4]+ 394.06217 185.9
[M+K]+ 414.99151 173.3
[M+H-H2O]+ 359.02561 168.8
[M+HCOO]- 421.02655 193.6
[M+CH3COO]- 435.04220 185.6
[M+Na-2H]- 397.00302 179.4
[M]+ 376.02780 194.1
[M]- 376.02890 194.1
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.