CID 45073630

933585-10-5

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
CC(=O)OC1=CC(=C(C=C1)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c1-5(11)12-6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey
VMVBCMAJKOGSAV-UHFFFAOYSA-N
Compound name
(3-bromo-4-chlorophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

247.92397 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.931246 138.5
[M+Na]+ 270.913188 152.3
[M-H]- 246.916694 145.4
[M+NH4]+ 265.957793 160.8
[M+K]+ 286.887128 140.4
[M+H-H2O]+ 230.921230 140.0
[M+HCOO]- 292.922171 156.2
[M+CH3COO]- 306.937821 187.9
[M+Na-2H]- 268.898636 145.5
[M]+ 247.92342142 160.6
[M]- 247.92451858 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

No literature data available for this compound.

Patent stripe

patents stripe