CID 59174085

877675-06-4

Structural Information

Molecular Formula

C₈H₉BrN₂OS

SMILES

C1CCN(C1)C(=O)C2=CN=C(S2)Br

InChI

InChI=1S/C8H9BrN2OS/c9-8-10-5-6(13-8)7(12)11-3-1-2-4-11/h5H,1-4H2

InChIKey

HMUWOBBWUFBDJI-UHFFFAOYSA-N

Compound name

(2-bromo-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 259.9619 Da
Monoisotopic Mass: 2.3
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]+	260.96918	144.8
[M+Na]+	282.95112	157.5
[M-H]-	258.95462	152.6
[M+NH4]+	277.99572	167.2
[M+K]+	298.92506	147.6
[M+H-H2O]+	242.95916	145.1
[M+HCOO]-	304.96010	160.3
[M+CH3COO]-	318.97575	160.0
[M+Na-2H]-	280.93657	145.9
[M]+	259.96135	163.5
[M]-	259.96245	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe