CID 12164739

843608-45-7

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
C1=CC(=CC(=C1)Br)C(C(F)(F)F)N
InChI
InChI=1S/C8H7BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2
InChIKey
WBOABZOPYZNWCX-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-2,2,2-trifluoroethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

252.9714 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.978676 148.3
[M+Na]+ 275.960618 159.5
[M-H]- 251.964124 150.5
[M+NH4]+ 271.005223 168.4
[M+K]+ 291.934558 147.5
[M+H-H2O]+ 235.968660 145.8
[M+HCOO]- 297.969601 165.3
[M+CH3COO]- 311.985251 192.3
[M+Na-2H]- 273.946066 153.4
[M]+ 252.97085142 160.3
[M]- 252.97194858 160.3
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