CID 107097678

3-chloro-5-iodo-2-methylbenzoic acid

Structural Information

Molecular Formula

C₈H₆ClIO₂

SMILES

CC1=C(C=C(C=C1Cl)I)C(=O)O

InChI

InChI=1S/C8H6ClIO2/c1-4-6(8(11)12)2-5(10)3-7(4)9/h2-3H,1H3,(H,11,12)

InChIKey

OPQJPHAKHSUPCS-UHFFFAOYSA-N

Compound name

3-chloro-5-iodo-2-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 295.9101 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.91738	144.3
[M+Na]+	318.89932	150.6
[M+NH4]+	313.94392	148.5
[M+K]+	334.87326	147.7
[M-H]-	294.90282	139.6
[M+Na-2H]-	316.88477	137.9
[M]+	295.90955	143.1
[M]-	295.91065	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe