CID 83884225

2248327-17-3

Structural Information

Molecular Formula

C₃HBrN₂O₂S

SMILES

C1(=NN=C(S1)Br)C(=O)O

InChI

InChI=1S/C3HBrN2O2S/c4-3-6-5-1(9-3)2(7)8/h(H,7,8)

InChIKey

PXEXWKASJVJDHJ-UHFFFAOYSA-N

Compound name

5-bromo-1,3,4-thiadiazole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 207.89421 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]+	208.90149	122.8
[M+Na]+	230.88343	137.2
[M-H]-	206.88693	126.7
[M+NH4]+	225.92803	144.8
[M+K]+	246.85737	126.7
[M+H-H2O]+	190.89147	123.5
[M+HCOO]-	252.89241	138.8
[M+CH3COO]-	266.90806	176.1
[M+Na-2H]-	228.86888	128.1
[M]+	207.89366	143.3
[M]-	207.89476	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe