CID 501673

Chembl145658

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CCCCCC1(C=CC2=C(O1)C=C(C=C2)OC)C

InChI

InChI=1S/C16H22O2/c1-4-5-6-10-16(2)11-9-13-7-8-14(17-3)12-15(13)18-16/h7-9,11-12H,4-6,10H2,1-3H3

InChIKey

YQZDFOAWPXOYFE-UHFFFAOYSA-N

Compound name

7-methoxy-2-methyl-2-pentylchromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.16199 Da
Monoisotopic Mass: 5.3
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]+	247.16927	157.7
[M+Na]+	269.15121	165.4
[M-H]-	245.15471	162.7
[M+NH4]+	264.19581	177.3
[M+K]+	285.12515	163.6
[M+H-H2O]+	229.15925	151.3
[M+HCOO]-	291.16019	177.9
[M+CH3COO]-	305.17584	196.0
[M+Na-2H]-	267.13666	164.9
[M]+	246.16144	162.0
[M]-	246.16254	162.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.