CID 53413194

3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

Structural Information

Molecular Formula
C9H6ClF6NO
SMILES
C1=CC(=C(C=C1N)Cl)OC(C(C(F)(F)F)F)(F)F
InChI
InChI=1S/C9H6ClF6NO/c10-5-3-4(17)1-2-6(5)18-9(15,16)7(11)8(12,13)14/h1-3,7H,17H2
InChIKey
NVZSCSQYYUTATB-UHFFFAOYSA-N
Compound name
3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

293.0042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.011476 151.7
[M+Na]+ 315.993418 161.8
[M-H]- 291.996924 147.7
[M+NH4]+ 311.038023 167.6
[M+K]+ 331.967358 156.8
[M+H-H2O]+ 276.001460 142.2
[M+HCOO]- 338.002401 161.8
[M+CH3COO]- 352.018051 201.5
[M+Na-2H]- 313.978866 154.1
[M]+ 293.00365142 145.1
[M]- 293.00474858 145.1
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