CID 22375

1-theobromineacetic acid

Structural Information

Molecular Formula

C₉H₁₀N₄O₄

SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O

InChI

InChI=1S/C9H10N4O4/c1-11-4-10-7-6(11)8(16)13(3-5(14)15)9(17)12(7)2/h4H,3H2,1-2H3,(H,14,15)

InChIKey

YCTSCXLOPJCPDH-UHFFFAOYSA-N

Compound name

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 341
Patents: 238.0702 Da
Monoisotopic Mass: -0.5
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]+	239.07748	147.8
[M+Na]+	261.05942	161.8
[M-H]-	237.06292	147.9
[M+NH4]+	256.10402	163.1
[M+K]+	277.03336	158.3
[M+H-H2O]+	221.06746	140.5
[M+HCOO]-	283.06840	167.8
[M+CH3COO]-	297.08405	190.2
[M+Na-2H]-	259.04487	152.1
[M]+	238.06965	153.8
[M]-	238.07075	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe