CID 121393589

915721-06-1

Structural Information

Molecular Formula
C6H7BrN2O2S
SMILES
CNC1=C(N=C(S1)Br)C(=O)OC
InChI
InChI=1S/C6H7BrN2O2S/c1-8-4-3(5(10)11-2)9-6(7)12-4/h8H,1-2H3
InChIKey
MPAFPVFKXUZQGL-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5-(methylamino)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

249.94116 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.948436 136.5
[M+Na]+ 272.930378 149.8
[M-H]- 248.933884 142.6
[M+NH4]+ 267.974983 158.6
[M+K]+ 288.904318 139.0
[M+H-H2O]+ 232.938420 136.2
[M+HCOO]- 294.939361 154.7
[M+CH3COO]- 308.955011 189.3
[M+Na-2H]- 270.915826 140.5
[M]+ 249.94061142 158.6
[M]- 249.94170858 158.6
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

patents stripe