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]+ 234.99285 141.4
[M+Na]+ 256.97479 154.5
[M-H]- 232.97829 145.9
[M+NH4]+ 252.01939 163.6
[M+K]+ 272.94873 143.2
[M+H-H2O]+ 216.98283 140.5
[M+HCOO]- 278.98377 160.4
[M+CH3COO]- 292.99942 191.1
[M+Na-2H]- 254.96024 146.0
[M]+ 233.98502 158.0
[M]- 233.98612 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