CID 2778825

2-chloro-1,1,1,3,4,4,4-heptafluorobutane

Structural Information

Molecular Formula
C4H2ClF7
SMILES
C(C(C(F)(F)F)Cl)(C(F)(F)F)F
InChI
InChI=1S/C4H2ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
InChIKey
YCBUFAWATXHLGJ-UHFFFAOYSA-N
Compound name
2-chloro-1,1,1,3,4,4,4-heptafluorobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

217.97333 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98061 129.1
[M+Na]+ 240.96255 138.7
[M-H]- 216.96605 121.1
[M+NH4]+ 236.00715 148.1
[M+K]+ 256.93649 135.6
[M+H-H2O]+ 200.97059 120.7
[M+HCOO]- 262.97153 136.8
[M+CH3COO]- 276.98718 186.4
[M+Na-2H]- 238.94800 131.9
[M]+ 217.97278 120.0
[M]- 217.97388 120.0
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