CID 176951

3,5-cyclohexadiene-1,2-diol, cis-

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C1=C[C@H]([C@H](C=C1)O)O

InChI

InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+

InChIKey

YDRSQRPHLBEPTP-OLQVQODUSA-N

Compound name

(1S,2R)-cyclohexa-3,5-diene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 82
References: 670
Patents: 112.05243 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]+	113.05971	119.0
[M+Na]+	135.04165	126.8
[M-H]-	111.04515	120.3
[M+NH4]+	130.08625	140.6
[M+K]+	151.01559	125.1
[M+H-H2O]+	95.049690	114.6
[M+HCOO]-	157.05063	140.6
[M+CH3COO]-	171.06628	162.4
[M+Na-2H]-	133.02710	126.2
[M]+	112.05188	115.9
[M]-	112.05298	115.9

Literature stripe

literature stripe

Patent stripe

patents stripe