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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 155.7
[M+Na]+ 283.09408 165.7
[M-H]- 259.09758 161.7
[M+NH4]+ 278.13868 172.9
[M+K]+ 299.06802 164.2
[M+H-H2O]+ 243.10212 149.6
[M+HCOO]- 305.10306 176.9
[M+CH3COO]- 319.11871 197.4
[M+Na-2H]- 281.07953 163.8
[M]+ 260.10431 162.3
[M]- 260.10541 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.