CID 37146

Nsc 160176

Structural Information

Molecular Formula
C9H4Cl2F4OS
SMILES
C1=CSC(=C1)C(=O)C=C(C(F)(F)Cl)C(F)(F)Cl
InChI
InChI=1S/C9H4Cl2F4OS/c10-8(12,13)7(9(11,14)15)4-5(16)6-2-1-3-17-6/h1-4H
InChIKey
CTAGHLPMGHMCQU-UHFFFAOYSA-N
Compound name
4-chloro-3-[chloro(difluoro)methyl]-4,4-difluoro-1-thiophen-2-ylbut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.9296 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.93688 154.1
[M+Na]+ 328.91882 163.5
[M-H]- 304.92232 152.8
[M+NH4]+ 323.96342 172.3
[M+K]+ 344.89276 157.1
[M+H-H2O]+ 288.92686 147.6
[M+HCOO]- 350.92780 156.2
[M+CH3COO]- 364.94345 196.4
[M+Na-2H]- 326.90427 153.2
[M]+ 305.92905 153.2
[M]- 305.93015 153.2
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.