CID 117110887

2825005-01-2

Structural Information

Molecular Formula
C9H9BrF3N
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)CCN
InChI
InChI=1S/C9H9BrF3N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3-4,14H2
InChIKey
RPFCJMRWRXQNED-UHFFFAOYSA-N
Compound name
2-[4-bromo-2-(trifluoromethyl)phenyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

266.98706 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.99434 152.2
[M+Na]+ 289.97628 164.2
[M-H]- 265.97978 154.5
[M+NH4]+ 285.02088 172.2
[M+K]+ 305.95022 151.5
[M+H-H2O]+ 249.98432 149.7
[M+HCOO]- 311.98526 169.8
[M+CH3COO]- 326.00091 195.4
[M+Na-2H]- 287.96173 157.3
[M]+ 266.98651 165.5
[M]- 266.98761 165.5
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