CID 21651173

Schembl455940

Structural Information

Molecular Formula
C8H8Br2
SMILES
CCC1=C(C(=CC=C1)Br)Br
InChI
InChI=1S/C8H8Br2/c1-2-6-4-3-5-7(9)8(6)10/h3-5H,2H2,1H3
InChIKey
JDXJXQKRDDLJMI-UHFFFAOYSA-N
Compound name
1,2-dibromo-3-ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

261.8993 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.906576 133.5
[M+Na]+ 284.888518 145.2
[M-H]- 260.892024 140.7
[M+NH4]+ 279.933123 154.2
[M+K]+ 300.862458 130.0
[M+H-H2O]+ 244.896560 142.2
[M+HCOO]- 306.897501 150.4
[M+CH3COO]- 320.913151 199.5
[M+Na-2H]- 282.873966 141.5
[M]+ 261.89875142 167.6
[M]- 261.89984858 167.6
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