CID 31067

3,4,5-triiodobenzoyl chloride

Structural Information

Molecular Formula
C7H2ClI3O
SMILES
C1=C(C=C(C(=C1I)I)I)C(=O)Cl
InChI
InChI=1S/C7H2ClI3O/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2H
InChIKey
JQFAXAVCAIBPIE-UHFFFAOYSA-N
Compound name
3,4,5-triiodobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

517.6928 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.70008 147.8
[M+Na]+ 540.68202 137.5
[M-H]- 516.68552 138.5
[M+NH4]+ 535.72662 151.9
[M+K]+ 556.65596 150.2
[M+H-H2O]+ 500.69006 137.0
[M+HCOO]- 562.69100 151.2
[M+CH3COO]- 576.70665 220.9
[M+Na-2H]- 538.66747 133.7
[M]+ 517.69225 143.6
[M]- 517.69335 143.6
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