CID 9685502

4-chlorobenzaldehyde {7-[(2e)-3-chloro-2-butenyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl}hydrazone

Structural Information

Molecular Formula
C18H18Cl2N6O2
SMILES
C/C(=C\CN1C2=C(N=C1N/N=C/C3=CC=C(C=C3)Cl)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C18H18Cl2N6O2/c1-11(19)8-9-26-14-15(24(2)18(28)25(3)16(14)27)22-17(26)23-21-10-12-4-6-13(20)7-5-12/h4-8,10H,9H2,1-3H3,(H,22,23)/b11-8+,21-10+
InChIKey
OBKNJSFAQBEFJH-WRNZLZEGSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.08682 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09410 199.1
[M+Na]+ 443.07604 212.4
[M-H]- 419.07954 203.6
[M+NH4]+ 438.12064 209.1
[M+K]+ 459.04998 204.0
[M+H-H2O]+ 403.08408 189.0
[M+HCOO]- 465.08502 212.0
[M+CH3COO]- 479.10067 231.0
[M+Na-2H]- 441.06149 199.9
[M]+ 420.08627 207.9
[M]- 420.08737 207.9
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.