CID 131750865

Chlorogenoquinone

Structural Information

Molecular Formula
C16H16O9
SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)O)O
InChI
InChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-
InChIKey
ITENTBHADJNDDH-RQOWECAXSA-N
Compound name
3-[(Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

352.07944 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08672 172.3
[M+Na]+ 375.06866 177.5
[M-H]- 351.07216 173.4
[M+NH4]+ 370.11326 184.0
[M+K]+ 391.04260 175.5
[M+H-H2O]+ 335.07670 166.9
[M+HCOO]- 397.07764 184.7
[M+CH3COO]- 411.09329 203.1
[M+Na-2H]- 373.05411 170.7
[M]+ 352.07889 170.0
[M]- 352.07999 170.0
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

patents stripe