CID 2346
Benzyl isothiocyanate
Structural Information
- Molecular Formula
- C8H7NS
- SMILES
- C1=CC=C(C=C1)CN=C=S
- InChI
- InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- InChIKey
- MDKCFLQDBWCQCV-UHFFFAOYSA-N
- Compound name
- isothiocyanatomethylbenzene
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 150.03720 | 129.4 |
[M+Na]+ | 172.01914 | 142.4 |
[M+NH4]+ | 167.06374 | 139.5 |
[M+K]+ | 187.99308 | 132.4 |
[M-H]- | 148.02264 | 133.4 |
[M+Na-2H]- | 170.00459 | 137.6 |
[M]+ | 149.02937 | 132.9 |
[M]- | 149.03047 | 132.9 |