CID 72207201

1379318-90-7

Structural Information

Molecular Formula
C5H4BrNOS
SMILES
CC1=C(N=C(S1)Br)C=O
InChI
InChI=1S/C5H4BrNOS/c1-3-4(2-8)7-5(6)9-3/h2H,1H3
InChIKey
NTDQOUDMMMDAMH-UHFFFAOYSA-N
Compound name
2-bromo-5-methyl-1,3-thiazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.9197 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.926976 124.6
[M+Na]+ 227.908918 140.0
[M-H]- 203.912424 131.2
[M+NH4]+ 222.953523 149.1
[M+K]+ 243.882858 129.1
[M+H-H2O]+ 187.916960 125.7
[M+HCOO]- 249.917901 143.2
[M+CH3COO]- 263.933551 180.0
[M+Na-2H]- 225.894366 129.7
[M]+ 204.91915142 146.6
[M]- 204.92024858 146.6
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.