CID 818816

4,5-dichlorothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C5H2Cl2OS
SMILES
C1=C(C(=C(S1)Cl)Cl)C=O
InChI
InChI=1S/C5H2Cl2OS/c6-4-3(1-8)2-9-5(4)7/h1-2H
InChIKey
JTXSCOQHYKKFMH-UHFFFAOYSA-N
Compound name
4,5-dichlorothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

179.92033 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.927606 130.4
[M+Na]+ 202.909548 142.7
[M-H]- 178.913054 134.8
[M+NH4]+ 197.954153 154.4
[M+K]+ 218.883488 137.8
[M+H-H2O]+ 162.917590 127.9
[M+HCOO]- 224.918531 142.2
[M+CH3COO]- 238.934181 175.5
[M+Na-2H]- 200.894996 132.1
[M]+ 179.91978142 135.6
[M]- 179.92087858 135.6
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

patents stripe