CID 53256797

4-bromo-5-chloro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
CC1=CC(=C(C=C1C(=O)O)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
XNDXBQQSBUUNEU-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.92397 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 139.8
[M+Na]+ 270.91319 144.5
[M+NH4]+ 265.95779 144.7
[M+K]+ 286.88713 144.5
[M-H]- 246.91669 139.9
[M+Na-2H]- 268.89864 143.1
[M]+ 247.92342 139.6
[M]- 247.92452 139.6
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.