CID 129532291

3-bromo-2-chloro-5-(difluoromethyl)thiophene

Structural Information

Molecular Formula
C5H2BrClF2S
SMILES
C1=C(SC(=C1Br)Cl)C(F)F
InChI
InChI=1S/C5H2BrClF2S/c6-2-1-3(5(8)9)10-4(2)7/h1,5H
InChIKey
CQYCPANNUWICFP-UHFFFAOYSA-N
Compound name
3-bromo-2-chloro-5-(difluoromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.87172 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.87900 132.2
[M+Na]+ 268.86094 147.9
[M-H]- 244.86444 137.5
[M+NH4]+ 263.90554 157.0
[M+K]+ 284.83488 134.8
[M+H-H2O]+ 228.86898 133.0
[M+HCOO]- 290.86992 144.1
[M+CH3COO]- 304.88557 186.1
[M+Na-2H]- 266.84639 134.7
[M]+ 245.87117 151.9
[M]- 245.87227 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.