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
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 |