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

5
Patents

249.94116 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.94844 136.5
[M+Na]+ 272.93038 149.8
[M-H]- 248.93388 142.6
[M+NH4]+ 267.97498 158.6
[M+K]+ 288.90432 139.0
[M+H-H2O]+ 232.93842 136.2
[M+HCOO]- 294.93936 154.7
[M+CH3COO]- 308.95501 189.3
[M+Na-2H]- 270.91583 140.5
[M]+ 249.94061 158.6
[M]- 249.94171 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