CID 377627

Nsc659206

Structural Information

Molecular Formula
C12H10Cl2F10O3
SMILES
C1CC(C(=O)CC1C(C(F)(F)F)(C(F)(F)Cl)O)C(C(F)(F)F)(C(F)(F)Cl)O
InChI
InChI=1S/C12H10Cl2F10O3/c13-9(15,16)7(26,11(19,20)21)4-1-2-5(6(25)3-4)8(27,10(14,17)18)12(22,23)24/h4-5,26-27H,1-3H2
InChIKey
AGMRKTJBFHLLHW-UHFFFAOYSA-N
Compound name
2,5-bis(1-chloro-1,1,3,3,3-pentafluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.98474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.99202 180.6
[M+Na]+ 484.97396 188.8
[M-H]- 460.97746 169.8
[M+NH4]+ 480.01856 189.1
[M+K]+ 500.94790 182.4
[M+H-H2O]+ 444.98200 170.9
[M+HCOO]- 506.98294 170.0
[M+CH3COO]- 520.99859 221.7
[M+Na-2H]- 482.95941 183.2
[M]+ 461.98419 165.3
[M]- 461.98529 165.3
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.