CID 86093740

875306-22-2

Structural Information

Molecular Formula
C9H5BrF3N
SMILES
C#CC1=C(C(=CC(=C1)C(F)(F)F)Br)N
InChI
InChI=1S/C9H5BrF3N/c1-2-5-3-6(9(11,12)13)4-7(10)8(5)14/h1,3-4H,14H2
InChIKey
UBBQERSGSPQXSY-UHFFFAOYSA-N
Compound name
2-bromo-6-ethynyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

262.95575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.96303 146.6
[M+Na]+ 285.94497 161.2
[M-H]- 261.94847 146.8
[M+NH4]+ 280.98957 164.5
[M+K]+ 301.91891 148.1
[M+H-H2O]+ 245.95301 138.6
[M+HCOO]- 307.95395 161.5
[M+CH3COO]- 321.96960 201.6
[M+Na-2H]- 283.93042 150.4
[M]+ 262.95520 153.0
[M]- 262.95630 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

patents stripe