CID 1423540

478253-32-6

Structural Information

Molecular Formula
C18H19ClN6O3
SMILES
CC(=CCN1C2=C(N=C1NN=CC3=CC=CC=C3O)N(C(=O)N(C2=O)C)C)Cl
InChI
InChI=1S/C18H19ClN6O3/c1-11(19)8-9-25-14-15(23(2)18(28)24(3)16(14)27)21-17(25)22-20-10-12-6-4-5-7-13(12)26/h4-8,10,26H,9H2,1-3H3,(H,21,22)
InChIKey
XPWCVNPKXNPAAT-UHFFFAOYSA-N
Compound name
7-(3-chlorobut-2-enyl)-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.12073 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12801 195.6
[M+Na]+ 425.10995 208.2
[M-H]- 401.11345 200.0
[M+NH4]+ 420.15455 205.2
[M+K]+ 441.08389 200.6
[M+H-H2O]+ 385.11799 185.8
[M+HCOO]- 447.11893 212.6
[M+CH3COO]- 461.13458 227.4
[M+Na-2H]- 423.09540 197.2
[M]+ 402.12018 203.1
[M]- 402.12128 203.1
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.