CID 14462032

7-oxootobain

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CC1C(C(=O)C2=C(C1C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5)C

InChI

InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3

InChIKey

ZTOORMQTJNUZOQ-UHFFFAOYSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-8,9-dihydro-7H-benzo[g][1,3]benzodioxol-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.11542 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]+	339.122696	176.2
[M+Na]+	361.104638	185.9
[M-H]-	337.108144	188.6
[M+NH4]+	356.149243	191.3
[M+K]+	377.078578	185.8
[M+H-H2O]+	321.112680	172.1
[M+HCOO]-	383.113621	190.6
[M+CH3COO]-	397.129271	188.6
[M+Na-2H]-	359.090086	178.1
[M]+	338.11487142	180.7
[M]-	338.11596858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe