CID 13015618

81569-35-9

Structural Information

Molecular Formula
C9H12BrNO2S
SMILES
CC(C)(C)C1=C(SC(=N1)Br)C(=O)OC
InChI
InChI=1S/C9H12BrNO2S/c1-9(2,3)6-5(7(12)13-4)14-8(10)11-6/h1-4H3
InChIKey
NCGBNZLYWGDLFH-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-tert-butyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.9772 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.98448 148.0
[M+Na]+ 299.96642 161.6
[M-H]- 275.96992 154.3
[M+NH4]+ 295.01102 169.8
[M+K]+ 315.94036 151.0
[M+H-H2O]+ 259.97446 148.8
[M+HCOO]- 321.97540 163.1
[M+CH3COO]- 335.99105 192.9
[M+Na-2H]- 297.95187 150.9
[M]+ 276.97665 171.5
[M]- 276.97775 171.5
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.