CID 14251127

3-(tridecafluorohexyl)aniline

Structural Information

Molecular Formula
C12H6F13N
SMILES
C1=CC(=CC(=C1)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6F13N/c13-7(14,5-2-1-3-6(26)4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h1-4H,26H2
InChIKey
QSHAXUHMVBEXQL-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

411.02927 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03655 180.3
[M+Na]+ 434.01849 189.5
[M-H]- 410.02199 168.7
[M+NH4]+ 429.06309 189.5
[M+K]+ 449.99243 184.4
[M+H-H2O]+ 394.02653 165.3
[M+HCOO]- 456.02747 180.8
[M+CH3COO]- 470.04312 225.2
[M+Na-2H]- 432.00394 182.8
[M]+ 411.02872 158.7
[M]- 411.02982 158.7
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