CID 20254938

5-bromo-4-chloro-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6BrClO3
SMILES
COC1=CC(=C(C=C1C(=O)O)Br)Cl
InChI
InChI=1S/C8H6BrClO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
DLTGYPSSHXBNQG-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

263.91888 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.92616 140.8
[M+Na]+ 286.90810 154.7
[M-H]- 262.91160 146.7
[M+NH4]+ 281.95270 161.9
[M+K]+ 302.88204 142.4
[M+H-H2O]+ 246.91614 142.3
[M+HCOO]- 308.91708 157.2
[M+CH3COO]- 322.93273 189.2
[M+Na-2H]- 284.89355 146.6
[M]+ 263.91833 162.9
[M]- 263.91943 162.9
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