CID 36970

34848-42-5

Structural Information

Molecular Formula
C11H12F6O2S
SMILES
CCC(C(C1=CC=CS1)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3
InChIKey
DHVREESYNHRABM-UHFFFAOYSA-N
Compound name
2-ethyl-4,4,4-trifluoro-1-thiophen-2-yl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.04623 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05351 162.5
[M+Na]+ 345.03545 168.8
[M-H]- 321.03895 155.6
[M+NH4]+ 340.08005 177.2
[M+K]+ 361.00939 165.2
[M+H-H2O]+ 305.04349 153.2
[M+HCOO]- 367.04443 166.4
[M+CH3COO]- 381.06008 198.5
[M+Na-2H]- 343.02090 161.1
[M]+ 322.04568 154.9
[M]- 322.04678 154.9
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.