CID 2797079

3-bromothiophene-2-carboxaldehyde

Structural Information

Molecular Formula
C5H3BrOS
SMILES
C1=CSC(=C1Br)C=O
InChI
InChI=1S/C5H3BrOS/c6-4-1-2-8-5(4)3-7/h1-3H
InChIKey
BCZHCWCOQDRYGS-UHFFFAOYSA-N
Compound name
3-bromothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1019
Patents

189.9088 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.916076 123.2
[M+Na]+ 212.898018 137.8
[M-H]- 188.901524 130.8
[M+NH4]+ 207.942623 149.2
[M+K]+ 228.871958 127.0
[M+H-H2O]+ 172.906060 124.8
[M+HCOO]- 234.907001 142.9
[M+CH3COO]- 248.922651 176.6
[M+Na-2H]- 210.883466 128.9
[M]+ 189.90825142 144.4
[M]- 189.90934858 144.4
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