CID 14965076

N-(2,2-difluoroethyl)aniline

Structural Information

Molecular Formula
C8H9F2N
SMILES
C1=CC=C(C=C1)NCC(F)F
InChI
InChI=1S/C8H9F2N/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKey
MLBYYTORZPAXDZ-UHFFFAOYSA-N
Compound name
N-(2,2-difluoroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

157.07031 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.07759 128.9
[M+Na]+ 180.05953 135.7
[M-H]- 156.06303 129.8
[M+NH4]+ 175.10413 149.3
[M+K]+ 196.03347 133.6
[M+H-H2O]+ 140.06757 121.3
[M+HCOO]- 202.06851 151.7
[M+CH3COO]- 216.08416 179.5
[M+Na-2H]- 178.04498 135.6
[M]+ 157.06976 124.7
[M]- 157.07086 124.7
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