CID 3093799

189126-81-6

Structural Information

Molecular Formula
C18H29BrN4O2
SMILES
CCCCCCCCCCCCN1C2=C(N=C1Br)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H29BrN4O2/c1-3-4-5-6-7-8-9-10-11-12-13-23-14-15(20-17(23)19)22(2)18(25)21-16(14)24/h3-13H2,1-2H3,(H,21,24,25)
InChIKey
HRBBOFDOAJDYSH-UHFFFAOYSA-N
Compound name
8-bromo-7-dodecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1474 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.15468 189.3
[M+Na]+ 435.13662 202.2
[M-H]- 411.14012 190.4
[M+NH4]+ 430.18122 202.1
[M+K]+ 451.11056 187.6
[M+H-H2O]+ 395.14466 186.6
[M+HCOO]- 457.14560 204.7
[M+CH3COO]- 471.16125 219.9
[M+Na-2H]- 433.12207 191.3
[M]+ 412.14685 214.8
[M]- 412.14795 214.8
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

No patent data available for this compound.