CID 85760819

Benzyl 1h,1h-heptafluorobutyl sulfide

Structural Information

Molecular Formula
C11H9F7S
SMILES
C1=CC=C(C=C1)CSCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H9F7S/c12-9(13,10(14,15)11(16,17)18)7-19-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
GZRYWICPWYMXLU-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,4-heptafluorobutylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

306.0313 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03858 157.9
[M+Na]+ 329.02052 166.0
[M-H]- 305.02402 152.3
[M+NH4]+ 324.06512 172.9
[M+K]+ 344.99446 161.0
[M+H-H2O]+ 289.02856 146.3
[M+HCOO]- 351.02950 164.5
[M+CH3COO]- 365.04515 201.8
[M+Na-2H]- 327.00597 159.8
[M]+ 306.03075 150.3
[M]- 306.03185 150.3
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.