CID 173786

2,4,5-trichlorothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C5HCl3OS
SMILES
C(=O)C1=C(SC(=C1Cl)Cl)Cl
InChI
InChI=1S/C5HCl3OS/c6-3-2(1-9)4(7)10-5(3)8/h1H
InChIKey
NTZVFQVGTJRTTF-UHFFFAOYSA-N
Compound name
2,4,5-trichlorothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

213.88136 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.88864 137.4
[M+Na]+ 236.87058 150.0
[M-H]- 212.87408 140.9
[M+NH4]+ 231.91518 160.0
[M+K]+ 252.84452 144.3
[M+H-H2O]+ 196.87862 135.7
[M+HCOO]- 258.87956 143.6
[M+CH3COO]- 272.89521 182.3
[M+Na-2H]- 234.85603 137.4
[M]+ 213.88081 142.5
[M]- 213.88191 142.5
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