CID 21881808

402-09-5

Structural Information

Molecular Formula
C9H6BrF3
SMILES
C=CC1=C(C=C(C=C1)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3/c1-2-6-3-4-7(5-8(6)10)9(11,12)13/h2-5H,1H2
InChIKey
XIHNGTKOSAPCSP-UHFFFAOYSA-N
Compound name
2-bromo-1-ethenyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1458
Patents

249.9605 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.96778 155.0
[M+Na]+ 272.94972 157.2
[M+NH4]+ 267.99432 158.2
[M+K]+ 288.92366 156.0
[M-H]- 248.95322 151.8
[M+Na-2H]- 270.93517 156.5
[M]+ 249.95995 153.2
[M]- 249.96105 153.2
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