CID 10730282

85259-19-4

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
COC(=O)C(C1=CC=CC=C1Cl)Br
InChI
InChI=1S/C9H8BrClO2/c1-13-9(12)8(10)6-4-2-3-5-7(6)11/h2-5,8H,1H3
InChIKey
HMBUCZUZRQQJQD-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-(2-chlorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

246
Patents

261.9396 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94688 144.2
[M+Na]+ 284.92882 156.5
[M-H]- 260.93232 150.7
[M+NH4]+ 279.97342 165.6
[M+K]+ 300.90276 144.7
[M+H-H2O]+ 244.93686 145.4
[M+HCOO]- 306.93780 160.7
[M+CH3COO]- 320.95345 190.5
[M+Na-2H]- 282.91427 150.1
[M]+ 261.93905 165.7
[M]- 261.94015 165.7
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

patents stripe