CID 280500

Methyl 2-bromo-5-chlorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

760
Patents

247.92397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 139.2
[M+Na]+ 270.91319 144.1
[M+NH4]+ 265.95779 144.5
[M+K]+ 286.88713 143.7
[M-H]- 246.91669 139.7
[M+Na-2H]- 268.89864 143.2
[M]+ 247.92342 139.1
[M]- 247.92452 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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