CID 98041692

1823315-94-1

Structural Information

Molecular Formula
C8H5BrClFO2
SMILES
C1=CC(=C(C(=C1Cl)F)CC(=O)O)Br
InChI
InChI=1S/C8H5BrClFO2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKey
NVCAYEMAFTUYOK-UHFFFAOYSA-N
Compound name
2-(6-bromo-3-chloro-2-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.91455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.921826 142.0
[M+Na]+ 288.903768 156.0
[M-H]- 264.907274 146.5
[M+NH4]+ 283.948373 162.9
[M+K]+ 304.877708 142.8
[M+H-H2O]+ 248.911810 142.8
[M+HCOO]- 310.912751 157.2
[M+CH3COO]- 324.928401 189.7
[M+Na-2H]- 286.889216 147.1
[M]+ 265.91400142 161.6
[M]- 265.91509858 161.6
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.