CID 110094

Einecs 269-927-8

Structural Information

Molecular Formula
C9H8F12O
SMILES
CC(C(C(C(CCO)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F
InChI
InChI=1S/C9H8F12O/c1-4(10,7(15,16)9(19,20)21)6(13,14)8(17,18)5(11,12)2-3-22/h22H,2-3H2,1H3
InChIKey
YJNAGZYYJPQWGW-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,7,7,8,8,8-dodecafluoro-6-methyloctan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.03836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04564 168.2
[M+Na]+ 383.02758 176.7
[M-H]- 359.03108 153.8
[M+NH4]+ 378.07218 179.4
[M+K]+ 399.00152 173.4
[M+H-H2O]+ 343.03562 155.9
[M+HCOO]- 405.03656 167.9
[M+CH3COO]- 419.05221 213.1
[M+Na-2H]- 381.01303 171.6
[M]+ 360.03781 149.6
[M]- 360.03891 149.6
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