CID 177798310

5-bromo-2-ethynyl-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C9H5BrF3N
SMILES
C#CC1=CC(=C(C=C1N)Br)C(F)(F)F
InChI
InChI=1S/C9H5BrF3N/c1-2-5-3-6(9(11,12)13)7(10)4-8(5)14/h1,3-4H,14H2
InChIKey
FWOJEFTUTBWCON-UHFFFAOYSA-N
Compound name
5-bromo-2-ethynyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.95575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.963026 146.6
[M+Na]+ 285.944968 161.2
[M-H]- 261.948474 146.8
[M+NH4]+ 280.989573 164.5
[M+K]+ 301.918908 148.1
[M+H-H2O]+ 245.953010 138.6
[M+HCOO]- 307.953951 161.5
[M+CH3COO]- 321.969601 201.6
[M+Na-2H]- 283.930416 150.4
[M]+ 262.95520142 153.0
[M]- 262.95629858 153.0
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

No patent data available for this compound.