CID 38404

40136-96-7

Structural Information

Molecular Formula

C₂₀H₂₃Br₂N₃O₃

SMILES

CC(CN(CC(C)Br)C1=CC(=C(C=C1)N=NC2=CC=CC=C2C(=O)O)OC)Br

InChI

InChI=1S/C20H23Br2N3O3/c1-13(21)11-25(12-14(2)22)15-8-9-18(19(10-15)28-3)24-23-17-7-5-4-6-16(17)20(26)27/h4-10,13-14H,11-12H2,1-3H3,(H,26,27)

InChIKey

WUBLXGHQQPESHV-UHFFFAOYSA-N

Compound name

2-[[4-[bis(2-bromopropyl)amino]-2-methoxyphenyl]diazenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 511.01062 Da
Monoisotopic Mass: 5.7
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]+	512.017896	193.8
[M+Na]+	533.999838	198.7
[M-H]-	510.003344	203.1
[M+NH4]+	529.044443	205.0
[M+K]+	549.973778	184.1
[M+H-H2O]+	494.007880	196.2
[M+HCOO]-	556.008821	209.6
[M+CH3COO]-	570.024471	244.5
[M+Na-2H]-	531.985286	194.3
[M]+	511.01007142	229.6
[M]-	511.01116858	229.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.