CID 1084933

478252-89-0

Structural Information

Molecular Formula
C17H27ClN6O2
SMILES
CCN(CC)CCNC1=NC2=C(N1C/C=C(\C)/Cl)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H27ClN6O2/c1-6-23(7-2)11-9-19-16-20-14-13(24(16)10-8-12(3)18)15(25)22(5)17(26)21(14)4/h8H,6-7,9-11H2,1-5H3,(H,19,20)/b12-8+
InChIKey
IBGMVIHZTMPJMI-XYOKQWHBSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-[2-(diethylamino)ethylamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19570 193.1
[M+Na]+ 405.17764 204.1
[M-H]- 381.18114 194.8
[M+NH4]+ 400.22224 204.5
[M+K]+ 421.15158 198.4
[M+H-H2O]+ 365.18568 184.0
[M+HCOO]- 427.18662 209.4
[M+CH3COO]- 441.20227 229.3
[M+Na-2H]- 403.16309 192.9
[M]+ 382.18787 202.8
[M]- 382.18897 202.8
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.