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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.117076	185.5
[M+Na]+	386.099018	198.5
[M-H]-	362.102524	190.6
[M+NH4]+	381.143623	197.3
[M+K]+	402.072958	193.1
[M+H-H2O]+	346.107060	176.7
[M+HCOO]-	408.108001	201.8
[M+CH3COO]-	422.123651	216.5
[M+Na-2H]-	384.084466	185.3
[M]+	363.10925142	194.5
[M]-	363.11034858	194.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.