CID 5320464

Pendulone

Structural Information

Molecular Formula
C17H16O6
SMILES
COC1=C(C(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2)OC
InChI
InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3
InChIKey
SHZOHJDZQPQBSW-UHFFFAOYSA-N
Compound name
5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

316.0947 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 168.3
[M+Na]+ 339.08392 176.9
[M-H]- 315.08742 175.8
[M+NH4]+ 334.12852 182.1
[M+K]+ 355.05786 175.4
[M+H-H2O]+ 299.09196 160.6
[M+HCOO]- 361.09290 186.0
[M+CH3COO]- 375.10855 206.2
[M+Na-2H]- 337.06937 171.5
[M]+ 316.09415 171.4
[M]- 316.09525 171.4
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