CID 9561307

8-(o-chlorobenzylidene)hydrazinocaffeine

Structural Information

Molecular Formula
C15H15ClN6O2
SMILES
CN1C2=C(N=C1N/N=C/C3=CC=CC=C3Cl)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C15H15ClN6O2/c1-20-11-12(21(2)15(24)22(3)13(11)23)18-14(20)19-17-8-9-6-4-5-7-10(9)16/h4-8H,1-3H3,(H,18,19)/b17-8+
InChIKey
TUIDEBOPTMWLGD-CAOOACKPSA-N
Compound name
8-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0945 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10178 181.0
[M+Na]+ 369.08372 195.6
[M-H]- 345.08722 186.8
[M+NH4]+ 364.12832 193.7
[M+K]+ 385.05766 188.6
[M+H-H2O]+ 329.09176 171.1
[M+HCOO]- 391.09270 201.0
[M+CH3COO]- 405.10835 219.0
[M+Na-2H]- 367.06917 185.2
[M]+ 346.09395 189.1
[M]- 346.09505 189.1
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.