CID 131594575

2-(2-bromo-3-chloro-6-methylphenyl)acetic acid

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
CC1=C(C(=C(C=C1)Cl)Br)CC(=O)O
InChI
InChI=1S/C9H8BrClO2/c1-5-2-3-7(11)9(10)6(5)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
BXAYAUNHBATRBG-UHFFFAOYSA-N
Compound name
2-(2-bromo-3-chloro-6-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.9396 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94688 143.1
[M+Na]+ 284.92882 156.8
[M-H]- 260.93232 148.9
[M+NH4]+ 279.97342 164.4
[M+K]+ 300.90276 143.8
[M+H-H2O]+ 244.93686 144.7
[M+HCOO]- 306.93780 159.0
[M+CH3COO]- 320.95345 190.0
[M+Na-2H]- 282.91427 148.4
[M]+ 261.93905 164.2
[M]- 261.94015 164.2
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.