CID 2736551

71916-82-0

Structural Information

Molecular Formula
C7H5BrClF
SMILES
C1=CC(=C(C=C1Cl)F)CBr
InChI
InChI=1S/C7H5BrClF/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
InChIKey
UFCSSWZQROEFBZ-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-4-chloro-2-fluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

922
Patents

221.92471 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.931986 133.1
[M+Na]+ 244.913928 147.4
[M-H]- 220.917434 138.7
[M+NH4]+ 239.958533 156.5
[M+K]+ 260.887868 134.6
[M+H-H2O]+ 204.921970 134.1
[M+HCOO]- 266.922911 150.4
[M+CH3COO]- 280.938561 184.7
[M+Na-2H]- 242.899376 141.1
[M]+ 221.92416142 152.4
[M]- 221.92525858 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe