CID 59053258

Acremonone a

Structural Information

Molecular Formula
C14H14O5
SMILES
CC1=C2C(=C(C=C1OC)OC)C(=O)OC(=C)C(=C)O2
InChI
InChI=1S/C14H14O5/c1-7-10(16-4)6-11(17-5)12-13(7)18-8(2)9(3)19-14(12)15/h6H,2-3H2,1,4-5H3
InChIKey
KUBDLSAHQDHTEK-UHFFFAOYSA-N
Compound name
6,8-dimethoxy-9-methyl-2,3-dimethylidene-1,4-benzodioxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 149.3
[M+Na]+ 285.07336 158.3
[M-H]- 261.07686 157.3
[M+NH4]+ 280.11796 164.6
[M+K]+ 301.04730 162.8
[M+H-H2O]+ 245.08140 145.0
[M+HCOO]- 307.08234 168.4
[M+CH3COO]- 321.09799 200.9
[M+Na-2H]- 283.05881 154.1
[M]+ 262.08359 152.4
[M]- 262.08469 152.4
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

No patent data available for this compound.