CID 11069505

26650-09-9

Structural Information

Molecular Formula
C9H4F13NS
SMILES
C(CSC#N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H4F13NS/c10-4(11,1-2-24-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1-2H2
InChIKey
RJSWEHLKQSQEHW-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

404.9857 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.99298 166.3
[M+Na]+ 427.97492 173.9
[M-H]- 403.97842 153.3
[M+NH4]+ 423.01952 175.0
[M+K]+ 443.94886 172.6
[M+H-H2O]+ 387.98296 146.7
[M+HCOO]- 449.98390 161.3
[M+CH3COO]- 463.99955 228.5
[M+Na-2H]- 425.96037 166.9
[M]+ 404.98515 145.8
[M]- 404.98625 145.8
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