CID 4049028
(octane-2-sulfonyl)-benzene
Structural Information
- Molecular Formula
- C14H22O2S
- SMILES
- CCCCCCC(C)S(=O)(=O)C1=CC=CC=C1
- InChI
- InChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3
- InChIKey
- PNIHDTDKDYLWPI-UHFFFAOYSA-N
- Compound name
- octan-2-ylsulfonylbenzene
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 255.14133 | 159.3 |
[M+Na]+ | 277.12327 | 165.3 |
[M-H]- | 253.12677 | 162.4 |
[M+NH4]+ | 272.16787 | 176.9 |
[M+K]+ | 293.09721 | 161.8 |
[M+H-H2O]+ | 237.13131 | 153.0 |
[M+HCOO]- | 299.13225 | 175.2 |
[M+CH3COO]- | 313.14790 | 193.7 |
[M+Na-2H]- | 275.10872 | 161.2 |
[M]+ | 254.13350 | 163.6 |
[M]- | 254.13460 | 163.6 |