CID 131357282

3-bromo-5-(trifluoromethyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H2BrF3OS
SMILES
C1=C(SC(=C1Br)C=O)C(F)(F)F
InChI
InChI=1S/C6H2BrF3OS/c7-3-1-5(6(8,9)10)12-4(3)2-11/h1-2H
InChIKey
ZIDYTZNNZQLSAF-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

257.89618 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.90346 138.5
[M+Na]+ 280.88540 153.7
[M-H]- 256.88890 142.5
[M+NH4]+ 275.93000 162.0
[M+K]+ 296.85934 141.7
[M+H-H2O]+ 240.89344 137.8
[M+HCOO]- 302.89438 153.4
[M+CH3COO]- 316.91003 187.8
[M+Na-2H]- 278.87085 141.9
[M]+ 257.89563 156.4
[M]- 257.89673 156.4
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

patents stripe