CID 377632

Nsc659211

Structural Information

Molecular Formula
C12H10Cl4F8O3
SMILES
C1CC(C(=O)C(C1)C(C(F)(F)Cl)(C(F)(F)Cl)O)C(C(F)(F)Cl)(C(F)(F)Cl)O
InChI
InChI=1S/C12H10Cl4F8O3/c13-9(17,18)7(26,10(14,19)20)4-2-1-3-5(6(4)25)8(27,11(15,21)22)12(16,23)24/h4-5,26-27H,1-3H2
InChIKey
QKONRKQREILPSO-UHFFFAOYSA-N
Compound name
2,6-bis(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.92563 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.93291 181.5
[M+Na]+ 516.91485 188.7
[M-H]- 492.91835 171.8
[M+NH4]+ 511.95945 189.0
[M+K]+ 532.88879 182.0
[M+H-H2O]+ 476.92289 174.3
[M+HCOO]- 538.92383 164.1
[M+CH3COO]- 552.93948 226.1
[M+Na-2H]- 514.90030 183.4
[M]+ 493.92508 169.9
[M]- 493.92618 169.9
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.