CID 473252

Isomeranzin

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC
InChI
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3
InChIKey
OMOYQLRHKFGVGN-UHFFFAOYSA-N
Compound name
7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

23
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 155.8
[M+Na]+ 283.09408 164.7
[M-H]- 259.09758 161.5
[M+NH4]+ 278.13868 172.7
[M+K]+ 299.06802 163.7
[M+H-H2O]+ 243.10212 149.2
[M+HCOO]- 305.10306 176.5
[M+CH3COO]- 319.11871 198.8
[M+Na-2H]- 281.07953 160.5
[M]+ 260.10431 161.6
[M]- 260.10541 161.6
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