CID 136320

Cerulignone

Structural Information

Molecular Formula
C16H16O6
SMILES
COC1=CC(=C2C=C(C(=O)C(=C2)OC)OC)C=C(C1=O)OC
InChI
InChI=1S/C16H16O6/c1-19-11-5-9(6-12(20-2)15(11)17)10-7-13(21-3)16(18)14(8-10)22-4/h5-8H,1-4H3
InChIKey
WASNBVDBYSQBPH-UHFFFAOYSA-N
Compound name
4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethoxycyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

304.0947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 163.2
[M+Na]+ 327.08392 172.7
[M-H]- 303.08742 170.8
[M+NH4]+ 322.12852 178.8
[M+K]+ 343.05786 171.0
[M+H-H2O]+ 287.09196 155.8
[M+HCOO]- 349.09290 185.8
[M+CH3COO]- 363.10855 205.6
[M+Na-2H]- 325.06937 164.7
[M]+ 304.09415 169.1
[M]- 304.09525 169.1
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