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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.927376	146.7
[M+Na]+	301.909318	159.4
[M-H]-	277.912824	155.8
[M+NH4]+	296.953923	166.3
[M+K]+	317.883258	151.7
[M+H-H2O]+	261.917360	148.5
[M+HCOO]-	323.918301	161.1
[M+CH3COO]-	337.933951	186.9
[M+Na-2H]-	299.894766	149.0
[M]+	278.91955142	168.1
[M]-	278.92064858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.