CID 97301462

2,6-diiodo-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H6I2O2
SMILES
CC1=CC(=C(C(=C1)I)C(=O)O)I
InChI
InChI=1S/C8H6I2O2/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
InChIKey
KVHAZRZKGVIBAU-UHFFFAOYSA-N
Compound name
2,6-diiodo-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.84573 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.85301 147.3
[M+Na]+ 410.83495 141.8
[M-H]- 386.83845 138.5
[M+NH4]+ 405.87955 156.3
[M+K]+ 426.80889 151.5
[M+H-H2O]+ 370.84299 136.3
[M+HCOO]- 432.84393 158.1
[M+CH3COO]- 446.85958 202.2
[M+Na-2H]- 408.82040 133.6
[M]+ 387.84518 142.9
[M]- 387.84628 142.9
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