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]+ 250.96778 146.3
[M+Na]+ 272.94972 158.8
[M-H]- 248.95322 149.1
[M+NH4]+ 267.99432 167.4
[M+K]+ 288.92366 146.4
[M+H-H2O]+ 232.95776 144.7
[M+HCOO]- 294.95870 163.9
[M+CH3COO]- 308.97435 189.1
[M+Na-2H]- 270.93517 153.1
[M]+ 249.95995 160.4
[M]- 249.96105 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.