CID 283003

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

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
CC1=CC(=C(C=C1Br)C(=O)O)Cl
InChI
InChI=1S/C8H6BrClO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)
InChIKey
WZZDFLXTHBVRGY-UHFFFAOYSA-N
Compound name
5-bromo-2-chloro-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 138.4
[M+Na]+ 270.91319 152.5
[M-H]- 246.91669 144.3
[M+NH4]+ 265.95779 160.2
[M+K]+ 286.88713 139.7
[M+H-H2O]+ 230.92123 140.2
[M+HCOO]- 292.92217 154.6
[M+CH3COO]- 306.93782 187.2
[M+Na-2H]- 268.89864 144.2
[M]+ 247.92342 159.1
[M]- 247.92452 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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