CID 14019060

Sp12

Structural Information

Molecular Formula
C15H14O9
SMILES
CC(=O)OC1=CC(=C(C(=O)C(=C1)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C15H14O9/c1-7(16)21-11-5-12(22-8(2)17)14(20)15(24-10(4)19)13(6-11)23-9(3)18/h5-6H,1-4H3
InChIKey
ZAJFQQVFVBRMMY-UHFFFAOYSA-N
Compound name
(3,4,6-triacetyloxy-5-oxocyclohepta-1,3,6-trien-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1131
Patents

338.06378 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07106 157.9
[M+Na]+ 361.05300 164.0
[M-H]- 337.05650 163.6
[M+NH4]+ 356.09760 170.8
[M+K]+ 377.02694 171.9
[M+H-H2O]+ 321.06104 152.6
[M+HCOO]- 383.06198 178.9
[M+CH3COO]- 397.07763 210.1
[M+Na-2H]- 359.03845 157.2
[M]+ 338.06323 164.8
[M]- 338.06433 164.8
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