CID 4961829

851814-13-6

Structural Information

Molecular Formula

C₁₁H₉BrN₂O₂S

SMILES

C1=CC(=CC=C1N2C=CN=C2SCC(=O)O)Br

InChI

InChI=1S/C11H9BrN2O2S/c12-8-1-3-9(4-2-8)14-6-5-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)

InChIKey

PEEPFTNBRLCVMY-UHFFFAOYSA-N

Compound name

2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 311.95682 Da
Monoisotopic Mass: 2.8
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]+	312.96410	151.7
[M+Na]+	334.94604	164.7
[M-H]-	310.94954	158.2
[M+NH4]+	329.99064	169.7
[M+K]+	350.91998	152.3
[M+H-H2O]+	294.95408	151.4
[M+HCOO]-	356.95502	166.7
[M+CH3COO]-	370.97067	195.4
[M+Na-2H]-	332.93149	154.9
[M]+	311.95627	173.1
[M]-	311.95737	173.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.