CID 70561

1-isoamyl-3,7-dimethylxanthine

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₂

SMILES

CC(C)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3

InChIKey

VLJKEQVJDMCCRE-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-(3-methylbutyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 250.14297 Da
Monoisotopic Mass: 1.6
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]+	251.150246	156.4
[M+Na]+	273.132188	169.7
[M-H]-	249.135694	157.3
[M+NH4]+	268.176793	172.3
[M+K]+	289.106128	165.8
[M+H-H2O]+	233.140230	148.5
[M+HCOO]-	295.141171	176.4
[M+CH3COO]-	309.156821	197.9
[M+Na-2H]-	271.117636	159.5
[M]+	250.14242142	163.2
[M]-	250.14351858	163.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe