CID 5281857

Geroquinol

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/C)C

InChI

InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+

InChIKey

ZSCRTFONTNMQBL-NTUHNPAUSA-N

Compound name

2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 191
Patents: 246.16199 Da
Monoisotopic Mass: 5.0
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]+	247.169266	160.7
[M+Na]+	269.151208	166.3
[M-H]-	245.154714	161.2
[M+NH4]+	264.195813	177.1
[M+K]+	285.125148	161.8
[M+H-H2O]+	229.159250	155.0
[M+HCOO]-	291.160191	178.8
[M+CH3COO]-	305.175841	192.3
[M+Na-2H]-	267.136656	160.3
[M]+	246.16144142	160.2
[M]-	246.16253858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe