CID 252657

63906-57-0

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₂

SMILES

C/C=C/CN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C11H14N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h4-5,7H,6H2,1-3H3/b5-4+

InChIKey

NEXDOZRNANHHKQ-SNAWJCMRSA-N

Compound name

1-[(E)-but-2-enyl]-3,7-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.11168 Da
Monoisotopic Mass: 0.8
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]+	235.11896	151.2
[M+Na]+	257.10090	165.7
[M-H]-	233.10440	152.2
[M+NH4]+	252.14550	167.8
[M+K]+	273.07484	160.9
[M+H-H2O]+	217.10894	143.4
[M+HCOO]-	279.10988	172.7
[M+CH3COO]-	293.12553	192.6
[M+Na-2H]-	255.08635	155.8
[M]+	234.11113	157.4
[M]-	234.11223	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe