CID 4305448

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
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

literature stripe

Patent stripe

patents stripe