CID 4245356

3-(heptadecafluorooctyl)aniline

Structural Information

Molecular Formula
C14H6F17N
SMILES
C1=CC(=CC(=C1)N)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H6F17N/c15-7(16,5-2-1-3-6(32)4-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2
InChIKey
FQQMUCAKAYUZFS-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

40
Patents

511.0229 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.03018 203.3
[M+Na]+ 534.01212 212.5
[M-H]- 510.01562 189.0
[M+NH4]+ 529.05672 208.4
[M+K]+ 549.98606 207.1
[M+H-H2O]+ 494.02016 186.3
[M+HCOO]- 556.02110 197.0
[M+CH3COO]- 570.03675 241.8
[M+Na-2H]- 531.99757 204.9
[M]+ 511.02235 175.7
[M]- 511.02345 175.7
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