CID 23445076

3-(difluoromethyl)-4-fluoroaniline

Structural Information

Molecular Formula
C7H6F3N
SMILES
C1=CC(=C(C=C1N)C(F)F)F
InChI
InChI=1S/C7H6F3N/c8-6-2-1-4(11)3-5(6)7(9)10/h1-3,7H,11H2
InChIKey
IFWSBTBYKXRINT-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-4-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

161.04523 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05251 126.8
[M+Na]+ 184.03445 136.0
[M-H]- 160.03795 126.7
[M+NH4]+ 179.07905 147.3
[M+K]+ 200.00839 133.3
[M+H-H2O]+ 144.04249 118.9
[M+HCOO]- 206.04343 148.2
[M+CH3COO]- 220.05908 180.8
[M+Na-2H]- 182.01990 130.9
[M]+ 161.04468 120.8
[M]- 161.04578 120.8
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