CID 9645136

Benzaldehyde {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
C18H19ClN6O2
SMILES
C/C(=C/CN1C2=C(N=C1N/N=C/C3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C18H19ClN6O2/c1-12(19)9-10-25-14-15(23(2)18(27)24(3)16(14)26)21-17(25)22-20-11-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,21,22)/b12-9-,20-11+
InChIKey
JFDRQIUTVFYBFA-FLPXTCMCSA-N
Compound name
8-[(2E)-2-benzylidenehydrazinyl]-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1258 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13308 192.6
[M+Na]+ 409.11502 205.0
[M-H]- 385.11852 197.7
[M+NH4]+ 404.15962 203.3
[M+K]+ 425.08896 197.3
[M+H-H2O]+ 369.12306 182.1
[M+HCOO]- 431.12400 210.9
[M+CH3COO]- 445.13965 226.0
[M+Na-2H]- 407.10047 195.1
[M]+ 386.12525 200.0
[M]- 386.12635 200.0
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.