CID 24721134

Methyl 3-chloro-5-iodobenzoate

Structural Information

Molecular Formula
C8H6ClIO2
SMILES
COC(=O)C1=CC(=CC(=C1)I)Cl
InChI
InChI=1S/C8H6ClIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey
ZDSIXLJPASGHDW-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

295.9101 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.91738 141.3
[M+Na]+ 318.89932 144.4
[M-H]- 294.90282 138.5
[M+NH4]+ 313.94392 157.3
[M+K]+ 334.87326 147.3
[M+H-H2O]+ 278.90736 133.3
[M+HCOO]- 340.90830 156.2
[M+CH3COO]- 354.92395 189.1
[M+Na-2H]- 316.88477 134.7
[M]+ 295.90955 142.4
[M]- 295.91065 142.4
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

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