CID 501674

Chembl145345

Structural Information

Molecular Formula

C₁₈H₂₆O₂

SMILES

CCCCCCCC1(C=CC2=C(O1)C=C(C=C2)OC)C

InChI

InChI=1S/C18H26O2/c1-4-5-6-7-8-12-18(2)13-11-15-9-10-16(19-3)14-17(15)20-18/h9-11,13-14H,4-8,12H2,1-3H3

InChIKey

KHZAPGBMXAQKQK-UHFFFAOYSA-N

Compound name

2-heptyl-7-methoxy-2-methylchromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 274.19327 Da
Monoisotopic Mass: 6.4
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]+	275.20055	167.1
[M+Na]+	297.18249	173.9
[M-H]-	273.18599	171.6
[M+NH4]+	292.22709	185.5
[M+K]+	313.15643	171.6
[M+H-H2O]+	257.19053	160.3
[M+HCOO]-	319.19147	186.6
[M+CH3COO]-	333.20712	202.0
[M+Na-2H]-	295.16794	173.2
[M]+	274.19272	172.0
[M]-	274.19382	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe