CID 59747986

881888-42-2

Structural Information

Molecular Formula

C₆H₃BrN₂O₂S

SMILES

C1=C(NC2=C1N=C(S2)Br)C(=O)O

InChI

InChI=1S/C6H3BrN2O2S/c7-6-9-2-1-3(5(10)11)8-4(2)12-6/h1,8H,(H,10,11)

InChIKey

SVIVRHLPLTZAAE-UHFFFAOYSA-N

Compound name

2-bromo-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 245.90987 Da
Monoisotopic Mass: 2.4
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]+	246.91715	136.0
[M+Na]+	268.89909	151.9
[M-H]-	244.90259	140.4
[M+NH4]+	263.94369	159.1
[M+K]+	284.87303	140.4
[M+H-H2O]+	228.90713	137.7
[M+HCOO]-	290.90807	151.9
[M+CH3COO]-	304.92372	152.0
[M+Na-2H]-	266.88454	140.2
[M]+	245.90932	157.5
[M]-	245.91042	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe