CID 3489090

2-amino-4-(2-chlorophenyl)-6-(thiophen-2-yl)-4h-pyran-3,5-dicarbonitrile

Structural Information

Molecular Formula

C₁₇H₁₀ClN₃OS

SMILES

C1=CC=C(C(=C1)C2C(=C(OC(=C2C#N)N)C3=CC=CS3)C#N)Cl

InChI

InChI=1S/C17H10ClN3OS/c18-13-5-2-1-4-10(13)15-11(8-19)16(14-6-3-7-23-14)22-17(21)12(15)9-20/h1-7,15H,21H2

InChIKey

HMGADZFFSFELRQ-UHFFFAOYSA-N

Compound name

2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.02332 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]+	340.030596	192.9
[M+Na]+	362.012538	206.1
[M-H]-	338.016044	199.9
[M+NH4]+	357.057143	203.1
[M+K]+	377.986478	198.1
[M+H-H2O]+	322.020580	177.4
[M+HCOO]-	384.021521	198.9
[M+CH3COO]-	398.037171	199.2
[M+Na-2H]-	359.997986	189.7
[M]+	339.02277142	186.9
[M]-	339.02386858	186.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.