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

24
Patents

306.9431 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.95038 160.2
[M+Na]+ 329.93232 173.9
[M-H]- 305.93582 159.5
[M+NH4]+ 324.97692 178.6
[M+K]+ 345.90626 160.6
[M+H-H2O]+ 289.94036 155.7
[M+HCOO]- 351.94130 173.4
[M+CH3COO]- 365.95695 201.6
[M+Na-2H]- 327.91777 163.6
[M]+ 306.94255 168.8
[M]- 306.94365 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