CID 3125888

Tcmdc-124059

Structural Information

Molecular Formula

C₂₁H₂₄Br₂N₂O

SMILES

C1CCC(CC1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O

InChI

InChI=1S/C21H24Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h6-11,16-17,24,26H,1-5,12-13H2

InChIKey

KYRAOOTYQUJTIT-UHFFFAOYSA-N

Compound name

1-(cyclohexylamino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 56
Patents: 478.02554 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.03282	192.9
[M+Na]+	501.01476	199.8
[M-H]-	477.01826	200.2
[M+NH4]+	496.05936	207.0
[M+K]+	516.98870	183.9
[M+H-H2O]+	461.02280	199.4
[M+HCOO]-	523.02374	203.0
[M+CH3COO]-	537.03939	202.2
[M+Na-2H]-	499.00021	194.6
[M]+	478.02499	224.3
[M]-	478.02609	224.3

Literature stripe

literature stripe

Patent stripe

patents stripe