CID 3457302

4-(heptadecafluorooctyl)aniline

Structural Information

Molecular Formula
C14H6F17N
SMILES
C1=CC(=CC=C1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N
InChI
InChI=1S/C14H6F17N/c15-7(16,5-1-3-6(32)4-2-5)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
ZQTZVMUNYIDMJV-UHFFFAOYSA-N
Compound name
4-(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

74
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

literature stripe

Patent stripe

patents stripe