CID 53414438

3-bromo-5-(trifluoromethyl)benzylamine

Structural Information

Molecular Formula
C8H7BrF3N
SMILES
C1=C(C=C(C=C1C(F)(F)F)Br)CN
InChI
InChI=1S/C8H7BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2
InChIKey
DYFSALRUMZSKBU-UHFFFAOYSA-N
Compound name
[3-bromo-5-(trifluoromethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

252.9714 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.97868 147.5
[M+Na]+ 275.96062 159.9
[M-H]- 251.96412 150.0
[M+NH4]+ 271.00522 168.0
[M+K]+ 291.93456 147.4
[M+H-H2O]+ 235.96866 145.2
[M+HCOO]- 297.96960 165.5
[M+CH3COO]- 311.98525 192.6
[M+Na-2H]- 273.94607 153.2
[M]+ 252.97085 160.5
[M]- 252.97195 160.5
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