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]+ 219.942626 129.1
[M+Na]+ 241.924568 144.0
[M-H]- 217.928074 135.5
[M+NH4]+ 236.969173 153.1
[M+K]+ 257.898508 132.9
[M+H-H2O]+ 201.932610 130.0
[M+HCOO]- 263.933551 147.4
[M+CH3COO]- 277.949201 182.8
[M+Na-2H]- 239.910016 133.7
[M]+ 218.93480142 151.5
[M]- 218.93589858 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.