CID 36961

34848-31-2

Structural Information

Molecular Formula
C13H13ClF6O2
SMILES
CCC(C(C1=CC=C(C=C1)Cl)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H13ClF6O2/c1-2-9(10(21)7-3-5-8(14)6-4-7)11(22,12(15,16)17)13(18,19)20/h3-6,9-10,21-22H,2H2,1H3
InChIKey
ZHRDRMDRIBLBEU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-ethyl-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.0508 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.05808 166.6
[M+Na]+ 373.04002 174.4
[M-H]- 349.04352 160.1
[M+NH4]+ 368.08462 179.3
[M+K]+ 389.01396 168.8
[M+H-H2O]+ 333.04806 157.8
[M+HCOO]- 395.04900 170.0
[M+CH3COO]- 409.06465 205.6
[M+Na-2H]- 371.02547 167.8
[M]+ 350.05025 159.3
[M]- 350.05135 159.3
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.