CID 18769263

2,4-bis(trifluoromethyl)-1,1,1,2,4,5,5,5-octafluoro-3-pentanol

Structural Information

Molecular Formula
C7H2F14O
SMILES
C(C(C(F)(F)F)(C(F)(F)F)F)(C(C(F)(F)F)(C(F)(F)F)F)O
InChI
InChI=1S/C7H2F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21/h1,22H
InChIKey
OHMNIGKXMIWFCR-UHFFFAOYSA-N
Compound name
1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

367.98822 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.99550 165.1
[M+Na]+ 390.97744 174.4
[M-H]- 366.98094 149.2
[M+NH4]+ 386.02204 175.8
[M+K]+ 406.95138 171.4
[M+H-H2O]+ 350.98548 151.7
[M+HCOO]- 412.98642 162.7
[M+CH3COO]- 427.00207 212.2
[M+Na-2H]- 388.96289 167.1
[M]+ 367.98767 142.0
[M]- 367.98877 142.0
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