CID 70486066

1-(1-bromoethyl)-2,3-dichlorobenzene

Structural Information

Molecular Formula
C8H7BrCl2
SMILES
CC(C1=C(C(=CC=C1)Cl)Cl)Br
InChI
InChI=1S/C8H7BrCl2/c1-5(9)6-3-2-4-7(10)8(6)11/h2-5H,1H3
InChIKey
XBIWVFRMNYUYFP-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-2,3-dichlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.91081 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.91809 139.0
[M+Na]+ 274.90003 153.2
[M-H]- 250.90353 145.2
[M+NH4]+ 269.94463 161.6
[M+K]+ 290.87397 139.4
[M+H-H2O]+ 234.90807 141.5
[M+HCOO]- 296.90901 151.2
[M+CH3COO]- 310.92466 190.2
[M+Na-2H]- 272.88548 145.4
[M]+ 251.91026 159.8
[M]- 251.91136 159.8
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