CID 81429315

Methyl 2,3-dichloro-5-iodobenzoate

Structural Information

Molecular Formula
C8H5Cl2IO2
SMILES
COC(=O)C1=C(C(=CC(=C1)I)Cl)Cl
InChI
InChI=1S/C8H5Cl2IO2/c1-13-8(12)5-2-4(11)3-6(9)7(5)10/h2-3H,1H3
InChIKey
AEEBREVLBQVNSB-UHFFFAOYSA-N
Compound name
methyl 2,3-dichloro-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.87112 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.87840 143.4
[M+Na]+ 352.86034 147.8
[M-H]- 328.86384 140.5
[M+NH4]+ 347.90494 158.8
[M+K]+ 368.83428 149.3
[M+H-H2O]+ 312.86838 136.6
[M+HCOO]- 374.86932 153.7
[M+CH3COO]- 388.88497 194.6
[M+Na-2H]- 350.84579 136.0
[M]+ 329.87057 146.0
[M]- 329.87167 146.0
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.