CID 137951948

2193059-42-4

Structural Information

Molecular Formula
C7H6BrNO4S
SMILES
C1COC(O1)C2=C(SC(=N2)Br)C(=O)O
InChI
InChI=1S/C7H6BrNO4S/c8-7-9-3(4(14-7)5(10)11)6-12-1-2-13-6/h6H,1-2H2,(H,10,11)
InChIKey
RCXMSSVPZSDTRK-UHFFFAOYSA-N
Compound name
2-bromo-4-(1,3-dioxolan-2-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.9201 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.92738 146.7
[M+Na]+ 301.90932 159.4
[M-H]- 277.91282 155.8
[M+NH4]+ 296.95392 166.3
[M+K]+ 317.88326 151.7
[M+H-H2O]+ 261.91736 148.5
[M+HCOO]- 323.91830 161.1
[M+CH3COO]- 337.93395 186.9
[M+Na-2H]- 299.89477 149.0
[M]+ 278.91955 168.1
[M]- 278.92065 168.1
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.