CID 71329880

93417-72-2

Structural Information

Molecular Formula
C7H3BrF12O
SMILES
C(C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)O)Br
InChI
InChI=1S/C7H3BrF12O/c8-1-2(21,4(11,12)6(15,16)17)3(9,10)5(13,14)7(18,19)20/h21H,1H2
InChIKey
UDVMHSDMSOYXMC-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-1,1,1,2,2,4,4,5,5,6,6,6-dodecafluorohexan-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

409.91757 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.92485 187.5
[M+Na]+ 432.90679 199.5
[M-H]- 408.91029 176.6
[M+NH4]+ 427.95139 200.3
[M+K]+ 448.88073 187.1
[M+H-H2O]+ 392.91483 180.2
[M+HCOO]- 454.91577 186.5
[M+CH3COO]- 468.93142 214.7
[M+Na-2H]- 430.89224 190.6
[M]+ 409.91702 185.5
[M]- 409.91812 185.5
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.