CID 5779888

2-chlorobenzaldehyde [3-methyl-7-(2-methyl-2-propenyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl]hydrazone

Structural Information

Molecular Formula
C17H17ClN6O2
SMILES
CC(=C)CN1C2=C(N=C1N/N=C\C3=CC=CC=C3Cl)N(C(=O)NC2=O)C
InChI
InChI=1S/C17H17ClN6O2/c1-10(2)9-24-13-14(23(3)17(26)21-15(13)25)20-16(24)22-19-8-11-6-4-5-7-12(11)18/h4-8H,1,9H2,2-3H3,(H,20,22)(H,21,25,26)/b19-8-
InChIKey
IZWFSLWBCYJPLU-UWVJOHFNSA-N
Compound name
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.11014 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11742 187.9
[M+Na]+ 395.09936 200.3
[M-H]- 371.10286 192.0
[M+NH4]+ 390.14396 198.4
[M+K]+ 411.07330 192.0
[M+H-H2O]+ 355.10740 178.0
[M+HCOO]- 417.10834 205.1
[M+CH3COO]- 431.12399 221.5
[M+Na-2H]- 393.08481 190.6
[M]+ 372.10959 193.4
[M]- 372.11069 193.4
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.