CID 59578546

2-bromo-1,3-difluoro-5-(propan-2-yl)benzene

Structural Information

Molecular Formula
C9H9BrF2
SMILES
CC(C)C1=CC(=C(C(=C1)F)Br)F
InChI
InChI=1S/C9H9BrF2/c1-5(2)6-3-7(11)9(10)8(12)4-6/h3-5H,1-2H3
InChIKey
IJHRAXVCIHLTFO-UHFFFAOYSA-N
Compound name
2-bromo-1,3-difluoro-5-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

233.98557 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.992846 141.4
[M+Na]+ 256.974788 154.5
[M-H]- 232.978294 145.9
[M+NH4]+ 252.019393 163.6
[M+K]+ 272.948728 143.2
[M+H-H2O]+ 216.982830 140.5
[M+HCOO]- 278.983771 160.4
[M+CH3COO]- 292.999421 191.1
[M+Na-2H]- 254.960236 146.0
[M]+ 233.98502142 158.0
[M]- 233.98611858 158.0
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