CID 5995553

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

Structural Information

Molecular Formula
C19H21ClN6O3
SMILES
C/C(=C/CN1C2=C(N=C1N/N=C/C3=CC=C(C=C3)OC)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C19H21ClN6O3/c1-12(20)9-10-26-15-16(24(2)19(28)25(3)17(15)27)22-18(26)23-21-11-13-5-7-14(29-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,22,23)/b12-9-,21-11+
InChIKey
BDDNCRVEJRQCHM-TZFUXPCGSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.13635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14363 199.9
[M+Na]+ 439.12557 212.3
[M-H]- 415.12907 205.3
[M+NH4]+ 434.17017 209.5
[M+K]+ 455.09951 205.3
[M+H-H2O]+ 399.13361 189.4
[M+HCOO]- 461.13455 217.9
[M+CH3COO]- 475.15020 232.4
[M+Na-2H]- 437.11102 201.3
[M]+ 416.13580 209.4
[M]- 416.13690 209.4
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.