CID 104913

2044-85-1

Structural Information

Molecular Formula
C24H14Cl2O7
SMILES
CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CC=C5C(=O)O4)Cl)OC(=O)C)Cl
InChI
InChI=1S/C24H14Cl2O7/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19/h3-10H,1-2H3
InChIKey
VQVUBYASAICPFU-UHFFFAOYSA-N
Compound name
(6'-acetyloxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

629
References

6068
Patents

484.01166 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.01894 206.0
[M+Na]+ 507.00088 218.4
[M-H]- 483.00438 216.3
[M+NH4]+ 502.04548 219.8
[M+K]+ 522.97482 215.7
[M+H-H2O]+ 467.00892 200.0
[M+HCOO]- 529.00986 212.0
[M+CH3COO]- 543.02551 216.5
[M+Na-2H]- 504.98633 208.2
[M]+ 484.01111 218.2
[M]- 484.01221 218.2
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