CID 18951154

2-bromo-2-(3,4-dichlorophenyl)acetic acid

Structural Information

Molecular Formula
C8H5BrCl2O2
SMILES
C1=CC(=C(C=C1C(C(=O)O)Br)Cl)Cl
InChI
InChI=1S/C8H5BrCl2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)
InChIKey
IACGHLYHQNBYMP-UHFFFAOYSA-N
Compound name
2-bromo-2-(3,4-dichlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

281.885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.89228 142.9
[M+Na]+ 304.87422 156.4
[M-H]- 280.87772 147.9
[M+NH4]+ 299.91882 163.4
[M+K]+ 320.84816 142.5
[M+H-H2O]+ 264.88226 145.4
[M+HCOO]- 326.88320 153.5
[M+CH3COO]- 340.89885 191.3
[M+Na-2H]- 302.85967 147.7
[M]+ 281.88445 163.5
[M]- 281.88555 163.5
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