CID 16791858

5-chloro-4-iodo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6ClIO3
SMILES
COC1=CC(=C(C=C1C(=O)O)Cl)I
InChI
InChI=1S/C8H6ClIO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
LLLOGZBHLFGNSY-UHFFFAOYSA-N
Compound name
5-chloro-4-iodo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

311.90503 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.91231 145.5
[M+Na]+ 334.89425 148.9
[M-H]- 310.89775 141.8
[M+NH4]+ 329.93885 160.4
[M+K]+ 350.86819 151.5
[M+H-H2O]+ 294.90229 137.8
[M+HCOO]- 356.90323 159.2
[M+CH3COO]- 370.91888 190.4
[M+Na-2H]- 332.87970 137.7
[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

No literature data available for this compound.

Patent stripe

patents stripe