CID 996

Phenol

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)O

InChI

InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey

ISWSIDIOOBJBQZ-UHFFFAOYSA-N

Compound name

phenol

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 18553
References: 317296
Patents: 94.04186 Da
Monoisotopic Mass: 1.5
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]+	95.049136	113.5
[M+Na]+	117.03108	121.8
[M-H]-	93.034584	116.3
[M+NH4]+	112.07568	136.4
[M+K]+	133.00502	120.4
[M+H-H2O]+	77.039120	109.0
[M+HCOO]-	139.04006	137.9
[M+CH3COO]-	153.05571	161.6
[M+Na-2H]-	115.01653	123.1
[M]+	94.041311	111.9
[M]-	94.042409	111.9

Literature stripe

literature stripe

Patent stripe

patents stripe