CID 2836201

331235-98-4

Structural Information

Molecular Formula

C₂₁H₁₇BrCl₂N₂O

SMILES

C1=CC(=CC=C1NCC(CN2C3=C(C=C(C=C3)Cl)C4=C2C=CC(=C4)Cl)O)Br

InChI

InChI=1S/C21H17BrCl2N2O/c22-13-1-5-16(6-2-13)25-11-17(27)12-26-20-7-3-14(23)9-18(20)19-10-15(24)4-8-21(19)26/h1-10,17,25,27H,11-12H2

InChIKey

NDSIFUBZUKXXRP-UHFFFAOYSA-N

Compound name

1-(4-bromoanilino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 96
Patents: 461.99014 Da
Monoisotopic Mass: 6.3
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]+	462.99742	199.2
[M+Na]+	484.97936	212.8
[M-H]-	460.98286	207.2
[M+NH4]+	480.02396	215.0
[M+K]+	500.95330	196.8
[M+H-H2O]+	444.98740	198.2
[M+HCOO]-	506.98834	208.5
[M+CH3COO]-	521.00399	210.5
[M+Na-2H]-	482.96481	202.4
[M]+	461.98959	222.7
[M]-	461.99069	222.7

Literature stripe

literature stripe

Patent stripe

patents stripe