CID 501663

Chembl144910

Structural Information

Molecular Formula

C₁₇H₂₄O₃

SMILES

CCCCCCCC1(CC(=O)C2=C(O1)C=C(C=C2)O)C

InChI

InChI=1S/C17H24O3/c1-3-4-5-6-7-10-17(2)12-15(19)14-9-8-13(18)11-16(14)20-17/h8-9,11,18H,3-7,10,12H2,1-2H3

InChIKey

NGNJBJKCBBENBL-UHFFFAOYSA-N

Compound name

2-heptyl-7-hydroxy-2-methyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 276.17255 Da
Monoisotopic Mass: 4.7
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]+	277.17983	165.5
[M+Na]+	299.16177	172.4
[M-H]-	275.16527	168.8
[M+NH4]+	294.20637	183.2
[M+K]+	315.13571	169.7
[M+H-H2O]+	259.16981	159.4
[M+HCOO]-	321.17075	182.7
[M+CH3COO]-	335.18640	199.3
[M+Na-2H]-	297.14722	170.3
[M]+	276.17200	168.0
[M]-	276.17310	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe