CID 53482102

78502-79-1

Structural Information

Molecular Formula

C₁₀H₈BrNS

SMILES

C1=CC=C(C=C1)C2=CSC(=N2)CBr

InChI

InChI=1S/C10H8BrNS/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey

MYRGZTAFPPWJGI-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-4-phenyl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 252.95609 Da
Monoisotopic Mass: 3.2
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]+	253.963366	139.1
[M+Na]+	275.945308	152.9
[M-H]-	251.948814	148.2
[M+NH4]+	270.989913	161.5
[M+K]+	291.919248	141.1
[M+H-H2O]+	235.953350	139.6
[M+HCOO]-	297.954291	157.6
[M+CH3COO]-	311.969941	155.4
[M+Na-2H]-	273.930756	144.7
[M]+	252.95554142	159.8
[M]-	252.95663858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe