CID 9871945

Rvy229824b

Structural Information

Molecular Formula

C₂₁H₁₄Br₂N₂O₃

SMILES

COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4Br)N)Br

InChI

InChI=1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3

InChIKey

QDBPSMVYZMGGGG-UHFFFAOYSA-N

Compound name

methyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 659
Patents: 499.93713 Da
Monoisotopic Mass: 4.1
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]+	500.94441	192.6
[M+Na]+	522.92635	201.6
[M-H]-	498.92985	202.6
[M+NH4]+	517.97095	204.3
[M+K]+	538.90029	187.3
[M+H-H2O]+	482.93439	196.8
[M+HCOO]-	544.93533	205.4
[M+CH3COO]-	558.95098	202.9
[M+Na-2H]-	520.91180	196.2
[M]+	499.93658	226.8
[M]-	499.93768	226.8

Literature stripe

literature stripe

Patent stripe

patents stripe