CID 67193117

4-chloro-2-iodo-6-methylbenzoic acid

Structural Information

Molecular Formula
C8H6ClIO2
SMILES
CC1=CC(=CC(=C1C(=O)O)I)Cl
InChI
InChI=1S/C8H6ClIO2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
DRYFFNYQTYAJIE-UHFFFAOYSA-N
Compound name
4-chloro-2-iodo-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

295.9101 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.91738 141.3
[M+Na]+ 318.89932 144.8
[M-H]- 294.90282 137.6
[M+NH4]+ 313.94392 156.9
[M+K]+ 334.87326 146.9
[M+H-H2O]+ 278.90736 133.9
[M+HCOO]- 340.90830 154.8
[M+CH3COO]- 354.92395 188.4
[M+Na-2H]- 316.88477 133.6
[M]+ 295.90955 141.1
[M]- 295.91065 141.1
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