CID 95035

Theophylline-8-acetic acid

Structural Information

Molecular Formula
C9H10N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O
InChI
InChI=1S/C9H10N4O4/c1-12-7-6(8(16)13(2)9(12)17)10-4(11-7)3-5(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
InChIKey
ROGKZDYGTGQMHE-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

445
Patents

238.0702 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07748 148.9
[M+Na]+ 261.05942 162.4
[M-H]- 237.06292 147.6
[M+NH4]+ 256.10402 163.5
[M+K]+ 277.03336 158.2
[M+H-H2O]+ 221.06746 141.8
[M+HCOO]- 283.06840 167.3
[M+CH3COO]- 297.08405 187.9
[M+Na-2H]- 259.04487 152.7
[M]+ 238.06965 153.0
[M]- 238.07075 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe