CID 53751442

Methyl 2-bromo-3-chlorobenzoate

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
COC(=O)C1=C(C(=CC=C1)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,1H3
InChIKey
DBKFYOHGPURQCZ-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
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 138.5
[M+Na]+ 270.91319 152.3
[M-H]- 246.91669 145.4
[M+NH4]+ 265.95779 160.8
[M+K]+ 286.88713 140.4
[M+H-H2O]+ 230.92123 140.0
[M+HCOO]- 292.92217 156.2
[M+CH3COO]- 306.93782 187.9
[M+Na-2H]- 268.89864 145.5
[M]+ 247.92342 160.6
[M]- 247.92452 160.6
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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