CID 71535482

5-fluoro-2-iodo-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H6FIO2
SMILES
CC1=CC(=CC(=C1I)C(=O)O)F
InChI
InChI=1S/C8H6FIO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
PAZAVFQHUJMVOF-UHFFFAOYSA-N
Compound name
5-fluoro-2-iodo-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

279.93967 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.94695 139.8
[M+Na]+ 302.92889 142.5
[M-H]- 278.93239 134.8
[M+NH4]+ 297.97349 155.0
[M+K]+ 318.90283 146.1
[M+H-H2O]+ 262.93693 130.5
[M+HCOO]- 324.93787 156.4
[M+CH3COO]- 338.95352 187.4
[M+Na-2H]- 300.91434 131.7
[M]+ 279.93912 136.5
[M]- 279.94022 136.5
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