CID 190463

4-bromo-2-chlorophenyl acetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

247.92397 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe