CID 3014205

3446-04-6

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1Br)O)O

InChI

InChI=1S/C7H7BrO2/c1-4-2-5(9)3-6(10)7(4)8/h2-3,9-10H,1H3

InChIKey

GLJLCZSVSWEONA-UHFFFAOYSA-N

Compound name

4-bromo-5-methylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 201.96294 Da
Monoisotopic Mass: 2.3
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]+	202.97022	131.8
[M+Na]+	224.95216	144.8
[M-H]-	200.95566	136.5
[M+NH4]+	219.99676	153.9
[M+K]+	240.92610	133.5
[M+H-H2O]+	184.96020	132.9
[M+HCOO]-	246.96114	151.9
[M+CH3COO]-	260.97679	178.4
[M+Na-2H]-	222.93761	139.0
[M]+	201.96239	149.8
[M]-	201.96349	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe