CID 716375

637015-80-6

Structural Information

Molecular Formula

C₁₁H₆Cl₂N₂S

SMILES

C1=CC(=C(C=C1C2=CSC(=N2)CC#N)Cl)Cl

InChI

InChI=1S/C11H6Cl2N2S/c12-8-2-1-7(5-9(8)13)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2

InChIKey

QUKXPETXDIENML-UHFFFAOYSA-N

Compound name

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 8
Patents: 267.96286 Da
Monoisotopic Mass: 3.6
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]+	268.970136	160.7
[M+Na]+	290.952078	175.1
[M-H]-	266.955584	165.8
[M+NH4]+	285.996683	178.2
[M+K]+	306.926018	167.3
[M+H-H2O]+	250.960120	148.8
[M+HCOO]-	312.961061	168.1
[M+CH3COO]-	326.976711	172.1
[M+Na-2H]-	288.937526	160.7
[M]+	267.96231142	160.7
[M]-	267.96340858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe