CID 44237390
2-(7'-methylthio)heptylmalic acid
Structural Information
- Molecular Formula
- C12H22O5S
- SMILES
- CSCCCCCCCC(CC(=O)O)(C(=O)O)O
- InChI
- InChI=1S/C12H22O5S/c1-18-8-6-4-2-3-5-7-12(17,11(15)16)9-10(13)14/h17H,2-9H2,1H3,(H,13,14)(H,15,16)
- InChIKey
- PWAKELUEEHWVFQ-UHFFFAOYSA-N
- Compound name
- 2-hydroxy-2-(7-methylsulfanylheptyl)butanedioic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 279.12608 | 166.4 |
[M+Na]+ | 301.10802 | 169.4 |
[M-H]- | 277.11152 | 161.3 |
[M+NH4]+ | 296.15262 | 180.3 |
[M+K]+ | 317.08196 | 166.4 |
[M+H-H2O]+ | 261.11606 | 161.0 |
[M+HCOO]- | 323.11700 | 176.2 |
[M+CH3COO]- | 337.13265 | 191.5 |
[M+Na-2H]- | 299.09347 | 164.6 |
[M]+ | 278.11825 | 170.2 |
[M]- | 278.11935 | 170.2 |
Literature stripe
No literature data available for this compound.