CID 3033297
5-ethyl-5-phenyl-2-thiobarbituric acid sodium salt
Structural Information
- Molecular Formula
- C12H12N2O2S
- SMILES
- CCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2
- InChI
- InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
- InChIKey
- GHHFRPRCYQNNDL-UHFFFAOYSA-N
- Compound name
- 5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 249.06923 | 154.0 |
[M+Na]+ | 271.05117 | 162.2 |
[M-H]- | 247.05467 | 155.3 |
[M+NH4]+ | 266.09577 | 169.7 |
[M+K]+ | 287.02511 | 156.0 |
[M+H-H2O]+ | 231.05921 | 147.4 |
[M+HCOO]- | 293.06015 | 165.0 |
[M+CH3COO]- | 307.07580 | 185.8 |
[M+Na-2H]- | 269.03662 | 155.6 |
[M]+ | 248.06140 | 150.1 |
[M]- | 248.06250 | 150.1 |