CID 63020534

5-iodo-2,3-dimethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.96472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 142.5
[M+Na]+ 298.95394 144.7
[M-H]- 274.95744 138.7
[M+NH4]+ 293.99854 157.9
[M+K]+ 314.92788 148.5
[M+H-H2O]+ 258.96198 133.9
[M+HCOO]- 320.96292 159.8
[M+CH3COO]- 334.97857 187.7
[M+Na-2H]- 296.93939 134.3
[M]+ 275.96417 140.6
[M]- 275.96527 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

No patent data available for this compound.