CID 97657
Diethyl nitromalonate
Structural Information
- Molecular Formula
- C7H11NO6
- SMILES
- CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
- InChI
- InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
- InChIKey
- DAKKWKYIQGMKOS-UHFFFAOYSA-N
- Compound name
- diethyl 2-nitropropanedioate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 206.06592 | 141.2 |
[M+Na]+ | 228.04786 | 147.1 |
[M-H]- | 204.05136 | 141.6 |
[M+NH4]+ | 223.09246 | 159.2 |
[M+K]+ | 244.02180 | 144.8 |
[M+H-H2O]+ | 188.05590 | 140.7 |
[M+HCOO]- | 250.05684 | 164.4 |
[M+CH3COO]- | 264.07249 | 178.3 |
[M+Na-2H]- | 226.03331 | 145.4 |
[M]+ | 205.05809 | 143.9 |
[M]- | 205.05919 | 143.9 |