CID 1416997

476482-03-8

Structural Information

Molecular Formula
C16H15BrN6O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C16H15BrN6O2S/c1-21-12-11(13(24)22(2)16(21)25)23(14(17)20-12)7-8-26-15-18-9-5-3-4-6-10(9)19-15/h3-6H,7-8H2,1-2H3,(H,18,19)
InChIKey
XHRWZZUFTWWWMN-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.01605 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.02333 180.9
[M+Na]+ 457.00527 200.2
[M-H]- 433.00877 187.1
[M+NH4]+ 452.04987 194.2
[M+K]+ 472.97921 185.9
[M+H-H2O]+ 417.01331 181.1
[M+HCOO]- 479.01425 194.0
[M+CH3COO]- 493.02990 194.3
[M+Na-2H]- 454.99072 183.4
[M]+ 434.01550 208.5
[M]- 434.01660 208.5
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.