CID 23233286

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

261.03885 Da
Monoisotopic Mass

3.6
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

No literature data available for this compound.

Patent stripe

patents stripe