CID 130140181

4-(1-bromoethyl)-1-chloro-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H7BrClF3
SMILES
CC(C1=CC(=C(C=C1)Cl)C(F)(F)F)Br
InChI
InChI=1S/C9H7BrClF3/c1-5(10)6-2-3-8(11)7(4-6)9(12,13)14/h2-5H,1H3
InChIKey
LEIDSVUSHGVFDY-UHFFFAOYSA-N
Compound name
4-(1-bromoethyl)-1-chloro-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

285.93716 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.944436 150.9
[M+Na]+ 308.926378 164.7
[M-H]- 284.929884 154.0
[M+NH4]+ 303.970983 171.8
[M+K]+ 324.900318 151.1
[M+H-H2O]+ 268.934420 150.1
[M+HCOO]- 330.935361 163.2
[M+CH3COO]- 344.951011 195.9
[M+Na-2H]- 306.911826 155.8
[M]+ 285.93661142 167.4
[M]- 285.93770858 167.4
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