CID 386366

Nsc678250

Structural Information

Molecular Formula
C17H9Cl3O5
SMILES
CC(=O)OC1=CC2=C(C=C1)C=C(C(=O)O2)OC3=CC(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C17H9Cl3O5/c1-8(21)23-10-3-2-9-4-16(17(22)25-14(9)5-10)24-15-7-12(19)11(18)6-13(15)20/h2-7H,1H3
InChIKey
OOCSCCVHBIKUAO-UHFFFAOYSA-N
Compound name
[2-oxo-3-(2,4,5-trichlorophenoxy)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.95157 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.95885 178.9
[M+Na]+ 420.94079 191.8
[M-H]- 396.94429 186.7
[M+NH4]+ 415.98539 192.0
[M+K]+ 436.91473 187.6
[M+H-H2O]+ 380.94883 173.4
[M+HCOO]- 442.94977 186.4
[M+CH3COO]- 456.96542 217.6
[M+Na-2H]- 418.92624 181.9
[M]+ 397.95102 189.9
[M]- 397.95212 189.9
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.