CID 165359972

1584680-11-4

Structural Information

Molecular Formula
C13H12F13NOS
SMILES
C=CC(=O)NCCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H12F13NOS/c1-2-7(28)27-4-6-29-5-3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2,(H,27,28)
InChIKey
OLJNJJWRFJKZHX-UHFFFAOYSA-N
Compound name
N-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

477.0432 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.05048 191.6
[M+Na]+ 500.03242 186.2
[M-H]- 476.03592 181.6
[M+NH4]+ 495.07702 185.9
[M+K]+ 516.00636 192.3
[M+H-H2O]+ 460.04046 176.3
[M+HCOO]- 522.04140 195.6
[M+CH3COO]- 536.05705 234.6
[M+Na-2H]- 498.01787 190.5
[M]+ 477.04265 177.7
[M]- 477.04375 177.7
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

No patent data available for this compound.