CID 53404109

1260809-91-3

Structural Information

Molecular Formula
C8H7BrClF
SMILES
C1=CC(=C(C=C1CCBr)Cl)F
InChI
InChI=1S/C8H7BrClF/c9-4-3-6-1-2-8(11)7(10)5-6/h1-2,5H,3-4H2
InChIKey
GXTAPCZZZBYYPK-UHFFFAOYSA-N
Compound name
4-(2-bromoethyl)-2-chloro-1-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

235.94037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.94765 137.9
[M+Na]+ 258.92959 151.8
[M-H]- 234.93309 143.3
[M+NH4]+ 253.97419 160.7
[M+K]+ 274.90353 138.6
[M+H-H2O]+ 218.93763 138.7
[M+HCOO]- 280.93857 154.9
[M+CH3COO]- 294.95422 187.5
[M+Na-2H]- 256.91504 145.3
[M]+ 235.93982 157.5
[M]- 235.94092 157.5
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