CID 2818442

Maybridge3_003482

Structural Information

Molecular Formula

C₁₅H₁₂N₂OS

SMILES

CC(=O)NC1=C(C2=C(S1)C3=CC=CC=C3CC2)C#N

InChI

InChI=1S/C15H12N2OS/c1-9(18)17-15-13(8-16)12-7-6-10-4-2-3-5-11(10)14(12)19-15/h2-5H,6-7H2,1H3,(H,17,18)

InChIKey

ASFXUXMDVBIAAX-UHFFFAOYSA-N

Compound name

N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 268.06705 Da
Monoisotopic Mass: 3.3
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]+	269.074326	169.1
[M+Na]+	291.056268	180.9
[M-H]-	267.059774	174.2
[M+NH4]+	286.100873	188.1
[M+K]+	307.030208	173.3
[M+H-H2O]+	251.064310	157.3
[M+HCOO]-	313.065251	182.7
[M+CH3COO]-	327.080901	179.7
[M+Na-2H]-	289.041716	170.9
[M]+	268.06650142	165.9
[M]-	268.06759858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.