CID 23445006

3-(1,1-difluoroethyl)-4-fluoroaniline

Structural Information

Molecular Formula
C8H8F3N
SMILES
CC(C1=C(C=CC(=C1)N)F)(F)F
InChI
InChI=1S/C8H8F3N/c1-8(10,11)6-4-5(12)2-3-7(6)9/h2-4H,12H2,1H3
InChIKey
KPFHVJDYMDWZLX-UHFFFAOYSA-N
Compound name
3-(1,1-difluoroethyl)-4-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

175.06088 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.068156 131.3
[M+Na]+ 198.050098 140.8
[M-H]- 174.053604 131.3
[M+NH4]+ 193.094703 151.5
[M+K]+ 214.024038 137.8
[M+H-H2O]+ 158.058140 123.8
[M+HCOO]- 220.059081 151.8
[M+CH3COO]- 234.074731 183.4
[M+Na-2H]- 196.035546 136.7
[M]+ 175.06033142 125.7
[M]- 175.06142858 125.7
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