CID 100072

Claussequinone

Structural Information

Molecular Formula
C16H14O5
SMILES
COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2
InChI
InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
InChIKey
PDAKXMIQFUHWQC-UHFFFAOYSA-N
Compound name
2-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

286.08414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 161.0
[M+Na]+ 309.07336 169.5
[M-H]- 285.07686 168.4
[M+NH4]+ 304.11796 175.9
[M+K]+ 325.04730 167.3
[M+H-H2O]+ 269.08140 153.6
[M+HCOO]- 331.08234 179.0
[M+CH3COO]- 345.09799 199.5
[M+Na-2H]- 307.05881 165.3
[M]+ 286.08359 161.9
[M]- 286.08469 161.9
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