CID 140796
21055-47-0
Structural Information
- Molecular Formula
- C7H11NO2S2
- SMILES
- COC(=O)C(CCSC)N=C=S
- InChI
- InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3
- InChIKey
- HNBACGFGPNFPAF-UHFFFAOYSA-N
- Compound name
- methyl 2-isothiocyanato-4-methylsulfanylbutanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 206.03040 | 142.9 |
[M+Na]+ | 228.01234 | 149.1 |
[M-H]- | 204.01584 | 144.1 |
[M+NH4]+ | 223.05694 | 162.5 |
[M+K]+ | 243.98628 | 146.4 |
[M+H-H2O]+ | 188.02038 | 136.7 |
[M+HCOO]- | 250.02132 | 156.0 |
[M+CH3COO]- | 264.03697 | 187.8 |
[M+Na-2H]- | 225.99779 | 142.2 |
[M]+ | 205.02257 | 147.4 |
[M]- | 205.02367 | 147.4 |
Literature stripe
No literature data available for this compound.