CID 136218

1,1,1,2,2,3,3-heptafluoro-4-chlorobutane

Structural Information

Molecular Formula
C4H2ClF7
SMILES
C(C(C(C(F)(F)F)(F)F)(F)F)Cl
InChI
InChI=1S/C4H2ClF7/c5-1-2(6,7)3(8,9)4(10,11)12/h1H2
InChIKey
SZBKCQKJQAYJJN-UHFFFAOYSA-N
Compound name
4-chloro-1,1,1,2,2,3,3-heptafluorobutane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

96
Patents

217.97333 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98061 130.4
[M+Na]+ 240.96255 140.8
[M-H]- 216.96605 122.6
[M+NH4]+ 236.00715 149.5
[M+K]+ 256.93649 137.3
[M+H-H2O]+ 200.97059 122.2
[M+HCOO]- 262.97153 138.3
[M+CH3COO]- 276.98718 186.1
[M+Na-2H]- 238.94800 136.3
[M]+ 217.97278 121.9
[M]- 217.97388 121.9
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