CID 22599377

3-bromo-5-chlorothiophene-2-carbaldehyde

Structural Information

Molecular Formula
C5H2BrClOS
SMILES
C1=C(SC(=C1Br)C=O)Cl
InChI
InChI=1S/C5H2BrClOS/c6-3-1-5(7)9-4(3)2-8/h1-2H
InChIKey
KLJDNISPJLTSNO-UHFFFAOYSA-N
Compound name
3-bromo-5-chlorothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

223.86983 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.87711 128.3
[M+Na]+ 246.85905 144.5
[M-H]- 222.86255 136.2
[M+NH4]+ 241.90365 154.1
[M+K]+ 262.83299 131.7
[M+H-H2O]+ 206.86709 130.9
[M+HCOO]- 268.86803 143.5
[M+CH3COO]- 282.88368 181.2
[M+Na-2H]- 244.84450 133.1
[M]+ 223.86928 151.3
[M]- 223.87038 151.3
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