CID 94953

2,4,5-trifluoroaniline

Structural Information

Molecular Formula
C6H4F3N
SMILES
C1=C(C(=CC(=C1F)F)F)N
InChI
InChI=1S/C6H4F3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
InChIKey
QMYVWJVVVMIBMM-UHFFFAOYSA-N
Compound name
2,4,5-trifluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

706
Patents

147.02959 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03687 121.3
[M+Na]+ 170.01881 132.1
[M-H]- 146.02231 121.7
[M+NH4]+ 165.06341 142.8
[M+K]+ 185.99275 129.3
[M+H-H2O]+ 130.02685 113.8
[M+HCOO]- 192.02779 144.0
[M+CH3COO]- 206.04344 178.1
[M+Na-2H]- 168.00426 126.5
[M]+ 147.02904 116.0
[M]- 147.03014 116.0
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