CID 19261771

3-iodo-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7IO2
SMILES
CC1=CC(=CC(=C1)I)C(=O)O
InChI
InChI=1S/C8H7IO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
InChIKey
FDSUTRCVLDJUCI-UHFFFAOYSA-N
Compound name
3-iodo-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

261.94907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.956346 139.1
[M+Na]+ 284.938288 140.9
[M-H]- 260.941794 135.1
[M+NH4]+ 279.982893 154.8
[M+K]+ 300.912228 144.9
[M+H-H2O]+ 244.946330 130.5
[M+HCOO]- 306.947271 156.8
[M+CH3COO]- 320.962921 183.7
[M+Na-2H]- 282.923736 132.1
[M]+ 261.94852142 136.6
[M]- 261.94961858 136.6
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