CID 17749983

497933-46-7

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

C1CCC2=C(C1)N=C(S2)CC#N

InChI

InChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H2

InChIKey

DIXLFXNSSJPILC-UHFFFAOYSA-N

Compound name

2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 178.05647 Da
Monoisotopic Mass: 1.7
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]+	179.06375	135.8
[M+Na]+	201.04569	146.8
[M+NH4]+	196.09029	142.3
[M+K]+	217.01963	136.8
[M-H]-	177.04919	130.8
[M+Na-2H]-	199.03114	138.4
[M]+	178.05592	135.5
[M]-	178.05702	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe