CID 145874332

5-bromo-2-ethyl-1,3-thiazole-4-carbaldehyde

Structural Information

Molecular Formula
C6H6BrNOS
SMILES
CCC1=NC(=C(S1)Br)C=O
InChI
InChI=1S/C6H6BrNOS/c1-2-5-8-4(3-9)6(7)10-5/h3H,2H2,1H3
InChIKey
NEHYBPCAFHDADB-UHFFFAOYSA-N
Compound name
5-bromo-2-ethyl-1,3-thiazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.93535 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.94263 129.1
[M+Na]+ 241.92457 144.0
[M-H]- 217.92807 135.5
[M+NH4]+ 236.96917 153.1
[M+K]+ 257.89851 132.9
[M+H-H2O]+ 201.93261 130.0
[M+HCOO]- 263.93355 147.4
[M+CH3COO]- 277.94920 182.8
[M+Na-2H]- 239.91002 133.7
[M]+ 218.93480 151.5
[M]- 218.93590 151.5
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

No patent data available for this compound.