CID 7018041

4-bromo-3,5-bis(trifluoromethyl)aniline

Structural Information

Molecular Formula
C8H4BrF6N
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Br)C(F)(F)F)N
InChI
InChI=1S/C8H4BrF6N/c9-6-4(7(10,11)12)1-3(16)2-5(6)8(13,14)15/h1-2H,16H2
InChIKey
ZMVAVUAHKPGYTF-UHFFFAOYSA-N
Compound name
4-bromo-3,5-bis(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

306.9431 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.950376 160.2
[M+Na]+ 329.932318 173.9
[M-H]- 305.935824 159.5
[M+NH4]+ 324.976923 178.6
[M+K]+ 345.906258 160.6
[M+H-H2O]+ 289.940360 155.7
[M+HCOO]- 351.941301 173.4
[M+CH3COO]- 365.956951 201.6
[M+Na-2H]- 327.917766 163.6
[M]+ 306.94255142 168.8
[M]- 306.94364858 168.8
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