CID 72009
Dembrexine
Structural Information
- Molecular Formula
- C13H17Br2NO2
- SMILES
- C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)O)O
- InChI
- InChI=1S/C13H17Br2NO2/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-18H,1-4,7H2
- InChIKey
- GEDPQKGMHLHFOZ-UHFFFAOYSA-N
- Compound name
- 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 377.96988 | 164.6 |
[M+Na]+ | 399.95182 | 171.7 |
[M-H]- | 375.95532 | 170.6 |
[M+NH4]+ | 394.99642 | 179.5 |
[M+K]+ | 415.92576 | 155.2 |
[M+H-H2O]+ | 359.95986 | 171.0 |
[M+HCOO]- | 421.96080 | 176.0 |
[M+CH3COO]- | 435.97645 | 213.1 |
[M+Na-2H]- | 397.93727 | 167.3 |
[M]+ | 376.96205 | 193.8 |
[M]- | 376.96315 | 193.8 |