CID 15596454

114092-59-0

Structural Information

Molecular Formula
C9H6BrF3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)/C=C/Br
InChI
InChI=1S/C9H6BrF3/c10-5-4-7-2-1-3-8(6-7)9(11,12)13/h1-6H/b5-4+
InChIKey
SORYLDUWQMEDRE-SNAWJCMRSA-N
Compound name
1-[(E)-2-bromoethenyl]-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.9605 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.967776 146.3
[M+Na]+ 272.949718 158.8
[M-H]- 248.953224 149.1
[M+NH4]+ 267.994323 167.4
[M+K]+ 288.923658 146.4
[M+H-H2O]+ 232.957760 144.7
[M+HCOO]- 294.958701 163.9
[M+CH3COO]- 308.974351 189.1
[M+Na-2H]- 270.935166 153.1
[M]+ 249.95995142 160.4
[M]- 249.96104858 160.4
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

No patent data available for this compound.