CID 12314812

Pyrocurzerenone

Structural Information

Molecular Formula

C₁₅H₁₆O

SMILES

CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)C)C

InChI

InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3

InChIKey

JSWOSPDHAFLJHZ-UHFFFAOYSA-N

Compound name

1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.12012 Da
Monoisotopic Mass: 4.1
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]+	213.12740	145.3
[M+Na]+	235.10934	156.9
[M-H]-	211.11284	152.6
[M+NH4]+	230.15394	167.8
[M+K]+	251.08328	153.6
[M+H-H2O]+	195.11738	140.2
[M+HCOO]-	257.11832	167.7
[M+CH3COO]-	271.13397	160.2
[M+Na-2H]-	233.09479	151.8
[M]+	212.11957	149.2
[M]-	212.12067	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe