CID 6164790

8-(n'-(4-br-benzylidene)-hydrazino)-7-hexyl-3-me-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C19H23BrN6O2
SMILES
CCCCCCN1C2=C(N=C1N/N=C\C3=CC=C(C=C3)Br)N(C(=O)NC2=O)C
InChI
InChI=1S/C19H23BrN6O2/c1-3-4-5-6-11-26-15-16(25(2)19(28)23-17(15)27)22-18(26)24-21-12-13-7-9-14(20)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,22,24)(H,23,27,28)/b21-12-
InChIKey
GDCJZOGLEMYTAC-MTJSOVHGSA-N
Compound name
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-hexyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11388 193.7
[M+Na]+ 469.09582 206.5
[M-H]- 445.09932 199.7
[M+NH4]+ 464.14042 204.5
[M+K]+ 485.06976 191.5
[M+H-H2O]+ 429.10386 189.1
[M+HCOO]- 491.10480 213.3
[M+CH3COO]- 505.12045 230.6
[M+Na-2H]- 467.08127 198.3
[M]+ 446.10605 216.9
[M]- 446.10715 216.9
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.