CID 188287

Gentisyl alcohol

Structural Information

Molecular Formula

C₇H₈O₃

SMILES

C1=CC(=C(C=C1O)CO)O

InChI

InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2

InChIKey

PUZSUVGRVHEUQO-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)benzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 23
References: 495
Patents: 140.04735 Da
Monoisotopic Mass: 0.7
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]+	141.054626	125.1
[M+Na]+	163.036568	133.9
[M-H]-	139.040074	125.5
[M+NH4]+	158.081173	145.1
[M+K]+	179.010508	131.3
[M+H-H2O]+	123.044610	120.7
[M+HCOO]-	185.045551	146.5
[M+CH3COO]-	199.061201	165.9
[M+Na-2H]-	161.022016	131.5
[M]+	140.04680142	123.8
[M]-	140.04789858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe