CID 11762886

Thiocyanic acid, 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ester

Structural Information

Molecular Formula
C11H4F17NS
SMILES
C(CSC#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/C11H4F17NS/c12-4(13,1-2-30-3-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2
InChIKey
QLKXZNKNUBWTFP-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

504.9793 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.98658 185.0
[M+Na]+ 527.96852 191.7
[M-H]- 503.97202 186.2
[M+NH4]+ 523.01312 190.3
[M+K]+ 543.94246 190.7
[M+H-H2O]+ 487.97656 163.8
[M+HCOO]- 549.97750 200.6
[M+CH3COO]- 563.99315 243.1
[M+Na-2H]- 525.95397 185.1
[M]+ 504.97875 182.8
[M]- 504.97985 182.8
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