CID 10081748

1-bromo-2,4-difluoro-5-methylbenzene

Structural Information

Molecular Formula
C7H5BrF2
SMILES
CC1=CC(=C(C=C1F)F)Br
InChI
InChI=1S/C7H5BrF2/c1-4-2-5(8)7(10)3-6(4)9/h2-3H,1H3
InChIKey
WOCZKGUFVNUBEC-UHFFFAOYSA-N
Compound name
1-bromo-2,4-difluoro-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

205.95427 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.96155 131.5
[M+Na]+ 228.94349 145.7
[M-H]- 204.94699 136.3
[M+NH4]+ 223.98809 154.8
[M+K]+ 244.91743 134.4
[M+H-H2O]+ 188.95153 131.0
[M+HCOO]- 250.95247 152.1
[M+CH3COO]- 264.96812 184.7
[M+Na-2H]- 226.92894 138.5
[M]+ 205.95372 148.1
[M]- 205.95482 148.1
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