CID 613538
126891-45-0
Structural Information
- Molecular Formula
- C8H6BrNO2S
- SMILES
- C1=CC(=CC=C1S(=O)(=O)CC#N)Br
- InChI
- InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
- InChIKey
- KSKSEVVFIOHIAT-UHFFFAOYSA-N
- Compound name
- 2-(4-bromophenyl)sulfonylacetonitrile
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 259.93755 | 133.6 |
[M+Na]+ | 281.91949 | 137.1 |
[M+NH4]+ | 276.96409 | 135.6 |
[M+K]+ | 297.89343 | 133.7 |
[M-H]- | 257.92299 | 127.5 |
[M+Na-2H]- | 279.90494 | 135.7 |
[M]+ | 258.92972 | 131.0 |
[M]- | 258.93082 | 131.0 |