CID 91882192

1261680-97-0

Structural Information

Molecular Formula
C8H6BrIO2
SMILES
C1=CC(=C(C=C1I)CC(=O)O)Br
InChI
InChI=1S/C8H6BrIO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
WHMODYPOLXKNLQ-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.8596 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.86688 150.4
[M+Na]+ 362.84882 155.3
[M-H]- 338.85232 149.0
[M+NH4]+ 357.89342 166.6
[M+K]+ 378.82276 150.2
[M+H-H2O]+ 322.85686 147.0
[M+HCOO]- 384.85780 165.7
[M+CH3COO]- 398.87345 193.2
[M+Na-2H]- 360.83427 144.8
[M]+ 339.85905 165.3
[M]- 339.86015 165.3
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.