CID 11823122

Methyl 5-chloro-2-hydroxy-3-iodobenzoate

Structural Information

Molecular Formula
C8H6ClIO3
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)I)O
InChI
InChI=1S/C8H6ClIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
ZKFLKMGDSPSVEE-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-hydroxy-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

311.90503 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.91231 145.6
[M+Na]+ 334.89425 149.0
[M-H]- 310.89775 141.9
[M+NH4]+ 329.93885 160.5
[M+K]+ 350.86819 151.7
[M+H-H2O]+ 294.90229 137.9
[M+HCOO]- 356.90323 159.3
[M+CH3COO]- 370.91888 189.8
[M+Na-2H]- 332.87970 137.8
[M]+ 311.90448 146.7
[M]- 311.90558 146.7
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