CID 5319433

Citrusal

Structural Information

Molecular Formula

C₁₅H₁₆O₄

SMILES

CC(C)(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C=O

InChI

InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3

InChIKey

VCYVDHAWDPDCKW-UHFFFAOYSA-N

Compound name

3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethylpropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 260.10486 Da
Monoisotopic Mass: 2.5
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]+	261.112136	155.7
[M+Na]+	283.094078	165.7
[M-H]-	259.097584	161.7
[M+NH4]+	278.138683	172.9
[M+K]+	299.068018	164.2
[M+H-H2O]+	243.102120	149.6
[M+HCOO]-	305.103061	176.9
[M+CH3COO]-	319.118711	197.4
[M+Na-2H]-	281.079526	163.8
[M]+	260.10431142	162.3
[M]-	260.10540858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe