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

18
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

No literature data available for this compound.

Patent stripe

patents stripe