CID 36960

34848-30-1

Structural Information

Molecular Formula
C12H11ClF6O2
SMILES
CC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H11ClF6O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3
InChIKey
OMUFZXVQZXEHBX-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0352 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04248 161.9
[M+Na]+ 359.02442 170.0
[M-H]- 335.02792 155.5
[M+NH4]+ 354.06902 175.1
[M+K]+ 374.99836 164.7
[M+H-H2O]+ 319.03246 153.3
[M+HCOO]- 381.03340 165.6
[M+CH3COO]- 395.04905 202.7
[M+Na-2H]- 357.00987 163.5
[M]+ 336.03465 154.2
[M]- 336.03575 154.2
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.