CID 211042

Dibromobuphenine hydrochloride

Structural Information

Molecular Formula
C19H23Br2NO2
SMILES
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC(=C(C(=C2)Br)O)Br)O
InChI
InChI=1S/C19H23Br2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3
InChIKey
KTYMXCPLIGIUFG-UHFFFAOYSA-N
Compound name
2,6-dibromo-4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.00955 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.01683 186.7
[M+Na]+ 477.99877 192.2
[M-H]- 454.00227 192.3
[M+NH4]+ 473.04337 198.6
[M+K]+ 493.97271 175.7
[M+H-H2O]+ 438.00681 191.9
[M+HCOO]- 500.00775 197.2
[M+CH3COO]- 514.02340 226.8
[M+Na-2H]- 475.98422 186.3
[M]+ 455.00900 218.7
[M]- 455.01010 218.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.