CID 58047283

3,6-dimethylcoumaran

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CC1COC2=C1C=CC(=C2)C

InChI

InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3

InChIKey

NUGFZCHRZRZHLK-UHFFFAOYSA-N

Compound name

3,6-dimethyl-2,3-dihydro-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 148.08882 Da
Monoisotopic Mass: 2.6
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]+	149.09610	128.4
[M+Na]+	171.07804	137.9
[M-H]-	147.08154	134.1
[M+NH4]+	166.12264	152.0
[M+K]+	187.05198	136.8
[M+H-H2O]+	131.08608	123.9
[M+HCOO]-	193.08702	151.3
[M+CH3COO]-	207.10267	176.3
[M+Na-2H]-	169.06349	135.5
[M]+	148.08827	129.6
[M]-	148.08937	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe