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

0
Patents

293.0042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01148 151.7
[M+Na]+ 315.99342 161.8
[M-H]- 291.99692 147.7
[M+NH4]+ 311.03802 167.6
[M+K]+ 331.96736 156.8
[M+H-H2O]+ 276.00146 142.2
[M+HCOO]- 338.00240 161.8
[M+CH3COO]- 352.01805 201.5
[M+Na-2H]- 313.97887 154.1
[M]+ 293.00365 145.1
[M]- 293.00475 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

No patent data available for this compound.