CID 21449636

Schembl11760316

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1O)O)Cl

InChI

InChI=1S/C7H7ClO3/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,9-10H,1H3

InChIKey

MSGOKGZFIZCXTJ-UHFFFAOYSA-N

Compound name

4-chloro-3-methoxybenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.00838 Da
Monoisotopic Mass: 1.8
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]+	175.015656	128.8
[M+Na]+	196.997598	139.7
[M-H]-	173.001104	130.9
[M+NH4]+	192.042203	149.4
[M+K]+	212.971538	136.2
[M+H-H2O]+	157.005640	125.4
[M+HCOO]-	219.006581	147.2
[M+CH3COO]-	233.022231	173.5
[M+Na-2H]-	194.983046	134.7
[M]+	174.00783142	131.7
[M]-	174.00892858	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe