CID 44891121

3-bromo-2-chloro-5-fluorotoluene

Structural Information

Molecular Formula
C7H5BrClF
SMILES
CC1=CC(=CC(=C1Cl)Br)F
InChI
InChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(8)7(4)9/h2-3H,1H3
InChIKey
WVPIMQSHAFMKIB-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-5-fluoro-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

221.92471 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.931986 132.3
[M+Na]+ 244.913928 147.5
[M-H]- 220.917434 138.3
[M+NH4]+ 239.958533 156.0
[M+K]+ 260.887868 134.6
[M+H-H2O]+ 204.921970 133.5
[M+HCOO]- 266.922911 149.6
[M+CH3COO]- 280.938561 185.7
[M+Na-2H]- 242.899376 139.7
[M]+ 221.92416142 151.9
[M]- 221.92525858 151.9
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