CID 316180

Benzenepentol

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

C1=C(C(=C(C(=C1O)O)O)O)O

InChI

InChI=1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,7-11H

InChIKey

RUFWIGMRKSSQJC-UHFFFAOYSA-N

Compound name

benzene-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 445
Patents: 158.02153 Da
Monoisotopic Mass: 0.1
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]+	159.028806	127.0
[M+Na]+	181.010748	136.8
[M-H]-	157.014254	125.4
[M+NH4]+	176.055353	145.1
[M+K]+	196.984688	134.0
[M+H-H2O]+	141.018790	122.9
[M+HCOO]-	203.019731	145.9
[M+CH3COO]-	217.035381	165.4
[M+Na-2H]-	178.996196	131.4
[M]+	158.02098142	125.2
[M]-	158.02207858	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe