CID 121232680
2-(7-carboxy-2-methyloctoxy)carbonylbenzoic acid
Structural Information
- Molecular Formula
- C18H24O6
- SMILES
- CC(CCCCC(C)C(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
- InChI
- InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)
- InChIKey
- RELGYNUSJXUKGN-UHFFFAOYSA-N
- Compound name
- 2-(7-carboxy-2-methyloctoxy)carbonylbenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 337.16458 | 179.7 |
[M+Na]+ | 359.14652 | 182.4 |
[M-H]- | 335.15002 | 179.5 |
[M+NH4]+ | 354.19112 | 191.3 |
[M+K]+ | 375.12046 | 181.0 |
[M+H-H2O]+ | 319.15456 | 172.7 |
[M+HCOO]- | 381.15550 | 195.1 |
[M+CH3COO]- | 395.17115 | 208.1 |
[M+Na-2H]- | 357.13197 | 175.6 |
[M]+ | 336.15675 | 182.8 |
[M]- | 336.15785 | 182.8 |
Literature stripe
Patent stripe
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