CID 36968

4-chloro-3-(chlorodifluoromethyl)-4,4-difluoro-1-(2-thienyl)-1,3-butanediol

Structural Information

Molecular Formula
C9H8Cl2F4O2S
SMILES
C1=CSC(=C1)C(CC(C(F)(F)Cl)(C(F)(F)Cl)O)O
InChI
InChI=1S/C9H8Cl2F4O2S/c10-8(12,13)7(17,9(11,14)15)4-5(16)6-2-1-3-18-6/h1-3,5,16-17H,4H2
InChIKey
FHFTVNAEXGVSCO-UHFFFAOYSA-N
Compound name
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-thiophen-2-ylbutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.9558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.96308 157.8
[M+Na]+ 348.94502 165.9
[M-H]- 324.94852 153.8
[M+NH4]+ 343.98962 173.9
[M+K]+ 364.91896 159.7
[M+H-H2O]+ 308.95306 152.0
[M+HCOO]- 370.95400 156.4
[M+CH3COO]- 384.96965 195.5
[M+Na-2H]- 346.93047 158.7
[M]+ 325.95525 156.0
[M]- 325.95635 156.0
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.