CID 6341983

478252-95-8

Structural Information

Molecular Formula
C16H18ClN5O3
SMILES
C/C(=C\CN1C2=C(N=C1NCC3=CC=CO3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C16H18ClN5O3/c1-10(17)6-7-22-12-13(20(2)16(24)21(3)14(12)23)19-15(22)18-9-11-5-4-8-25-11/h4-6,8H,7,9H2,1-3H3,(H,18,19)/b10-6+
InChIKey
VYMUQVYLUJGOGK-UXBLZVDNSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1098 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11708 185.5
[M+Na]+ 386.09902 198.5
[M-H]- 362.10252 190.6
[M+NH4]+ 381.14362 197.3
[M+K]+ 402.07296 193.1
[M+H-H2O]+ 346.10706 176.7
[M+HCOO]- 408.10800 201.8
[M+CH3COO]- 422.12365 216.5
[M+Na-2H]- 384.08447 185.3
[M]+ 363.10925 194.5
[M]- 363.11035 194.5
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.