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

compound 2d structure
3
Annotation Hits

2
References

146
Patents

376.9626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe