CID 988393

303094-82-8

Structural Information

Molecular Formula
C22H21IO6
SMILES
CCC1=CC2=C(C=C1OCC(=O)OCC)OC(=C(C2=O)OC3=CC=C(C=C3)I)C
InChI
InChI=1S/C22H21IO6/c1-4-14-10-17-19(11-18(14)27-12-20(24)26-5-2)28-13(3)22(21(17)25)29-16-8-6-15(23)7-9-16/h6-11H,4-5,12H2,1-3H3
InChIKey
PZFXCWBTBVHBKD-UHFFFAOYSA-N
Compound name
ethyl 2-[6-ethyl-3-(4-iodophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0383 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.04558 205.4
[M+Na]+ 531.02752 207.0
[M-H]- 507.03102 206.4
[M+NH4]+ 526.07212 211.6
[M+K]+ 547.00146 211.0
[M+H-H2O]+ 491.03556 192.1
[M+HCOO]- 553.03650 220.4
[M+CH3COO]- 567.05215 231.0
[M+Na-2H]- 529.01297 195.3
[M]+ 508.03775 211.7
[M]- 508.03885 211.7
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

No patent data available for this compound.