CID 12349190

Methyl 4-chloro-2-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

295.9101 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe