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

121
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 156.0
[M+Na]+ 283.09408 170.2
[M+NH4]+ 278.13868 163.5
[M+K]+ 299.06802 164.2
[M-H]- 259.09758 158.8
[M+Na-2H]- 281.07953 161.7
[M]+ 260.10431 159.0
[M]- 260.10541 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe