CID 52982962

909122-21-0

Structural Information

Molecular Formula
C7H5BrClF
SMILES
CC1=C(C(=C(C=C1)Br)F)Cl
InChI
InChI=1S/C7H5BrClF/c1-4-2-3-5(8)7(10)6(4)9/h2-3H,1H3
InChIKey
NZMSYYMOERIMAG-UHFFFAOYSA-N
Compound name
1-bromo-3-chloro-2-fluoro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

221.92471 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.93199 132.3
[M+Na]+ 244.91393 147.5
[M-H]- 220.91743 138.3
[M+NH4]+ 239.95853 156.0
[M+K]+ 260.88787 134.6
[M+H-H2O]+ 204.92197 133.5
[M+HCOO]- 266.92291 149.6
[M+CH3COO]- 280.93856 185.7
[M+Na-2H]- 242.89938 139.7
[M]+ 221.92416 151.9
[M]- 221.92526 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