CID 21823568

2-iodo-4,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9IO2
SMILES
CC1=CC(=C(C=C1C)I)C(=O)O
InChI
InChI=1S/C9H9IO2/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4H,1-2H3,(H,11,12)
InChIKey
UJPYLBURWVNVJI-UHFFFAOYSA-N
Compound name
2-iodo-4,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

275.96472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.971996 142.5
[M+Na]+ 298.953938 144.7
[M-H]- 274.957444 138.7
[M+NH4]+ 293.998543 157.9
[M+K]+ 314.927878 148.5
[M+H-H2O]+ 258.961980 133.9
[M+HCOO]- 320.962921 159.8
[M+CH3COO]- 334.978571 187.7
[M+Na-2H]- 296.939386 134.3
[M]+ 275.96417142 140.6
[M]- 275.96526858 140.6
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