CID 86291958

1585969-17-0

Structural Information

Molecular Formula

C₁₄H₁₁Br₂NO

SMILES

C1[C@@H](NC2=C1C=C(C=C2)Br)C3=C(C=C(C=C3)Br)O

InChI

InChI=1S/C14H11Br2NO/c15-9-2-4-12-8(5-9)6-13(17-12)11-3-1-10(16)7-14(11)18/h1-5,7,13,17-18H,6H2/t13-/m1/s1

InChIKey

UEUDUQLMNBTXFJ-CYBMUJFWSA-N

Compound name

5-bromo-2-[(2R)-5-bromo-2,3-dihydro-1H-indol-2-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 366.92075 Da
Monoisotopic Mass: 4.5
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]+	367.92803	163.1
[M+Na]+	389.90997	173.8
[M-H]-	365.91347	170.2
[M+NH4]+	384.95457	180.4
[M+K]+	405.88391	157.7
[M+H-H2O]+	349.91801	171.5
[M+HCOO]-	411.91895	175.8
[M+CH3COO]-	425.93460	175.6
[M+Na-2H]-	387.89542	167.3
[M]+	366.92020	194.9
[M]-	366.92130	194.9

Literature stripe

literature stripe

Patent stripe

patents stripe