CID 510322

4-chloro-3-(2-iodoethoxy)isochromen-1-one

Structural Information

Molecular Formula
C11H8ClIO3
SMILES
C1=CC=C2C(=C1)C(=C(OC2=O)OCCI)Cl
InChI
InChI=1S/C11H8ClIO3/c12-9-7-3-1-2-4-8(7)10(14)16-11(9)15-6-5-13/h1-4H,5-6H2
InChIKey
OPVLTOODNJPVMQ-UHFFFAOYSA-N
Compound name
4-chloro-3-(2-iodoethoxy)isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.9207 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.92798 153.4
[M+Na]+ 372.90992 157.6
[M-H]- 348.91342 151.9
[M+NH4]+ 367.95452 167.2
[M+K]+ 388.88386 160.4
[M+H-H2O]+ 332.91796 144.4
[M+HCOO]- 394.91890 167.4
[M+CH3COO]- 408.93455 198.2
[M+Na-2H]- 370.89537 149.7
[M]+ 349.92015 157.4
[M]- 349.92125 157.4
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

No patent data available for this compound.