CID 167713971

A1-59644

Structural Information

Molecular Formula
C9H6BrF5
SMILES
CC(C1=C(C=CC(=C1)C(F)(F)F)Br)(F)F
InChI
InChI=1S/C9H6BrF5/c1-8(11,12)6-4-5(9(13,14)15)2-3-7(6)10/h2-4H,1H3
InChIKey
OXAKLKPFEUUMPE-UHFFFAOYSA-N
Compound name
1-bromo-2-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.9573 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.96458 156.0
[M+Na]+ 310.94652 169.4
[M-H]- 286.95002 156.8
[M+NH4]+ 305.99112 175.7
[M+K]+ 326.92046 157.1
[M+H-H2O]+ 270.95456 153.0
[M+HCOO]- 332.95550 169.8
[M+CH3COO]- 346.97115 197.4
[M+Na-2H]- 308.93197 161.3
[M]+ 287.95675 167.9
[M]- 287.95785 167.9
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

No patent data available for this compound.