CID 6449190

4h-1-benzopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-, (e)-

Structural Information

Molecular Formula
C18H14O5
SMILES
COC1=CC2=C(C=C1)OC/C(=C\C3=CC4=C(C=C3)OCO4)/C2=O
InChI
InChI=1S/C18H14O5/c1-20-13-3-5-15-14(8-13)18(19)12(9-21-15)6-11-2-4-16-17(7-11)23-10-22-16/h2-8H,9-10H2,1H3/b12-6+
InChIKey
UUHDVSULFVCGJR-WUXMJOGZSA-N
Compound name
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.091416 167.8
[M+Na]+ 333.073358 176.7
[M-H]- 309.076864 178.4
[M+NH4]+ 328.117963 182.3
[M+K]+ 349.047298 176.0
[M+H-H2O]+ 293.081400 161.2
[M+HCOO]- 355.082341 185.2
[M+CH3COO]- 369.097991 180.3
[M+Na-2H]- 331.058806 173.2
[M]+ 310.08359142 171.3
[M]- 310.08468858 171.3
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.