CID 169591
34317-60-7
Structural Information
- Molecular Formula
- C7H11NO6S
- SMILES
- C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
- InChI
- InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
- InChIKey
- XPKKFTKCRVIDAG-UHFFFAOYSA-N
- Compound name
- 2-(2-amino-2-carboxyethyl)sulfanylbutanedioic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 238.03798 | 150.0 |
[M+Na]+ | 260.01992 | 153.0 |
[M-H]- | 236.02342 | 144.9 |
[M+NH4]+ | 255.06452 | 164.2 |
[M+K]+ | 275.99386 | 151.9 |
[M+H-H2O]+ | 220.02796 | 144.2 |
[M+HCOO]- | 282.02890 | 160.4 |
[M+CH3COO]- | 296.04455 | 185.5 |
[M+Na-2H]- | 258.00537 | 145.7 |
[M]+ | 237.03015 | 149.3 |
[M]- | 237.03125 | 149.3 |