CID 131751651

(4e)-4-methyl-6-[(2-oxo-2h-1-benzopyran-7-yl)oxy]-4-hexenal

Structural Information

Molecular Formula
C16H16O4
SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC=O
InChI
InChI=1S/C16H16O4/c1-12(3-2-9-17)8-10-19-14-6-4-13-5-7-16(18)20-15(13)11-14/h4-9,11H,2-3,10H2,1H3/b12-8+
InChIKey
OGCYHMZGMPRXBS-XYOKQWHBSA-N
Compound name
(E)-4-methyl-6-(2-oxochromen-7-yl)oxyhex-4-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 159.9
[M+Na]+ 295.09408 168.1
[M-H]- 271.09758 165.0
[M+NH4]+ 290.13868 176.0
[M+K]+ 311.06802 165.7
[M+H-H2O]+ 255.10212 152.8
[M+HCOO]- 317.10306 181.5
[M+CH3COO]- 331.11871 198.2
[M+Na-2H]- 293.07953 165.9
[M]+ 272.10431 165.4
[M]- 272.10541 165.4
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

patents stripe