CID 9816666

4-(heptafluoropropan-2-yl)aniline

Structural Information

Molecular Formula
C9H6F7N
SMILES
C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)F)N
InChI
InChI=1S/C9H6F7N/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4H,17H2
InChIKey
PWDDQCRAKBGDTI-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

278
Patents

261.03885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04613 147.9
[M+Na]+ 284.02807 157.2
[M-H]- 260.03157 142.7
[M+NH4]+ 279.07267 164.0
[M+K]+ 300.00201 153.2
[M+H-H2O]+ 244.03611 137.2
[M+HCOO]- 306.03705 160.4
[M+CH3COO]- 320.05270 196.7
[M+Na-2H]- 282.01352 152.5
[M]+ 261.03830 135.7
[M]- 261.03940 135.7
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