CID 6477507

Nsc678382

Structural Information

Molecular Formula

C₂₀H₁₈O₃

SMILES

CC1=CC(=C(C=C1)/C=C/2\CC3=C(C=C(C=C3C2=O)C)C)C(=O)O

InChI

InChI=1S/C20H18O3/c1-11-4-5-14(17(7-11)20(22)23)9-15-10-16-13(3)6-12(2)8-18(16)19(15)21/h4-9H,10H2,1-3H3,(H,22,23)/b15-9+

InChIKey

FACNVDJAAUYFIG-OQLLNIDSSA-N

Compound name

2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.12558 Da
Monoisotopic Mass: 4.4
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]+	307.132856	170.7
[M+Na]+	329.114798	180.5
[M-H]-	305.118304	178.1
[M+NH4]+	324.159403	188.6
[M+K]+	345.088738	174.7
[M+H-H2O]+	289.122840	164.7
[M+HCOO]-	351.123781	190.8
[M+CH3COO]-	365.139431	206.6
[M+Na-2H]-	327.100246	169.5
[M]+	306.12503142	172.1
[M]-	306.12612858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.