CID 3828547

2,4-dichlorobenzyl 2-iodobenzoate

Structural Information

Molecular Formula
C14H9Cl2IO2
SMILES
C1=CC=C(C(=C1)C(=O)OCC2=C(C=C(C=C2)Cl)Cl)I
InChI
InChI=1S/C14H9Cl2IO2/c15-10-6-5-9(12(16)7-10)8-19-14(18)11-3-1-2-4-13(11)17/h1-7H,8H2
InChIKey
TTYSYDILQFPOTF-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl)methyl 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.90244 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.90972 166.4
[M+Na]+ 428.89166 169.5
[M-H]- 404.89516 165.4
[M+NH4]+ 423.93626 178.3
[M+K]+ 444.86560 169.3
[M+H-H2O]+ 388.89970 157.0
[M+HCOO]- 450.90064 175.9
[M+CH3COO]- 464.91629 207.1
[M+Na-2H]- 426.87711 158.2
[M]+ 405.90189 168.7
[M]- 405.90299 168.7
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.