CID 944670

478253-00-8

Structural Information

Molecular Formula
C15H16ClN5O3
SMILES
CC(=CCN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)NC2=O)C)Cl
InChI
InChI=1S/C15H16ClN5O3/c1-9(16)5-6-21-11-12(20(2)15(23)19-13(11)22)18-14(21)17-8-10-4-3-7-24-10/h3-5,7H,6,8H2,1-2H3,(H,17,18)(H,19,22,23)
InChIKey
CTDOVSIQFJCNMK-UHFFFAOYSA-N
Compound name
7-(3-chlorobut-2-enyl)-8-(furan-2-ylmethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09418 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10146 177.8
[M+Na]+ 372.08340 190.9
[M+NH4]+ 367.12800 182.2
[M+K]+ 388.05734 189.4
[M-H]- 348.08690 179.1
[M+Na-2H]- 370.06885 181.3
[M]+ 349.09363 179.9
[M]- 349.09473 179.9
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.