CID 6341982

478252-92-5

Structural Information

Molecular Formula
C17H24ClN5O2
SMILES
C/C(=C\CN1C2=C(N=C1NC3CCCCC3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C17H24ClN5O2/c1-11(18)9-10-23-13-14(21(2)17(25)22(3)15(13)24)20-16(23)19-12-7-5-4-6-8-12/h9,12H,4-8,10H2,1-3H3,(H,19,20)/b11-9+
InChIKey
UKTQUJYTMUHQNO-PKNBQFBNSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.16187 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16915 188.0
[M+Na]+ 388.15109 198.0
[M-H]- 364.15459 190.7
[M+NH4]+ 383.19569 199.0
[M+K]+ 404.12503 190.9
[M+H-H2O]+ 348.15913 178.2
[M+HCOO]- 410.16007 199.7
[M+CH3COO]- 424.17572 218.2
[M+Na-2H]- 386.13654 187.0
[M]+ 365.16132 190.5
[M]- 365.16242 190.5
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.