CID 123593
113504-93-1
Structural Information
- Molecular Formula
- C8H5NO2S
- SMILES
- C1OC2=C(O1)C=C(C=C2)N=C=S
- InChI
- InChI=1S/C8H5NO2S/c12-4-9-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2
- InChIKey
- UVVSPZKAEJHDCY-UHFFFAOYSA-N
- Compound name
- 5-isothiocyanato-1,3-benzodioxole
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 180.01138 | 132.6 |
[M+Na]+ | 201.99332 | 142.7 |
[M-H]- | 177.99682 | 140.5 |
[M+NH4]+ | 197.03792 | 154.2 |
[M+K]+ | 217.96726 | 142.5 |
[M+H-H2O]+ | 162.00136 | 127.9 |
[M+HCOO]- | 224.00230 | 153.4 |
[M+CH3COO]- | 238.01795 | 147.9 |
[M+Na-2H]- | 199.97877 | 139.8 |
[M]+ | 179.00355 | 136.7 |
[M]- | 179.00465 | 136.7 |