CID 46873831

A menaquinol

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

CC1=C(C2=CC=CC=C2C(=C1CC=C(C)C)O)O

InChI

InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8,17-18H,9H2,1-3H3

InChIKey

NDCOZNXXVWWVAO-UHFFFAOYSA-N

Compound name

2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 242.13068 Da
Monoisotopic Mass: 4.8
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]+	243.137956	155.5
[M+Na]+	265.119898	164.2
[M-H]-	241.123404	157.9
[M+NH4]+	260.164503	173.6
[M+K]+	281.093838	159.2
[M+H-H2O]+	225.127940	150.0
[M+HCOO]-	287.128881	174.2
[M+CH3COO]-	301.144531	192.9
[M+Na-2H]-	263.105346	158.3
[M]+	242.13013142	156.0
[M]-	242.13122858	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe