CID 5517408

7-[(2z)-3-chloro-2-butenyl]-1,3-dimethyl-8-[(2e)-2-(1-phenylethylidene)hydrazino]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H21ClN6O2
SMILES
C/C(=C/CN1C2=C(N=C1N/N=C(\C)/C3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C19H21ClN6O2/c1-12(20)10-11-26-15-16(24(3)19(28)25(4)17(15)27)21-18(26)23-22-13(2)14-8-6-5-7-9-14/h5-10H,11H2,1-4H3,(H,21,23)/b12-10-,22-13+
InChIKey
NFINNCBCGQNLHK-HSKYVWOFSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.14145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14873 196.4
[M+Na]+ 423.13067 208.1
[M-H]- 399.13417 201.6
[M+NH4]+ 418.17527 206.5
[M+K]+ 439.10461 200.8
[M+H-H2O]+ 383.13871 186.0
[M+HCOO]- 445.13965 213.5
[M+CH3COO]- 459.15530 229.8
[M+Na-2H]- 421.11612 197.5
[M]+ 400.14090 203.7
[M]- 400.14200 203.7
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.