CID 9554815

Nsc201869

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂S

SMILES

C1CC2=C(C1)SC(=C2C#N)/N=C/C3=CC=CC=C3Cl

InChI

InChI=1S/C15H11ClN2S/c16-13-6-2-1-4-10(13)9-18-15-12(8-17)11-5-3-7-14(11)19-15/h1-2,4,6,9H,3,5,7H2/b18-9+

InChIKey

XSLKZOBOQKJJAW-GIJQJNRQSA-N

Compound name

2-[(E)-(2-chlorophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.03314 Da
Monoisotopic Mass: 4.3
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]+	287.040416	177.1
[M+Na]+	309.022358	191.0
[M-H]-	285.025864	185.6
[M+NH4]+	304.066963	197.6
[M+K]+	324.996298	181.8
[M+H-H2O]+	269.030400	165.2
[M+HCOO]-	331.031341	190.9
[M+CH3COO]-	345.046991	188.6
[M+Na-2H]-	307.007806	176.1
[M]+	286.03259142	176.3
[M]-	286.03368858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.