CID 3006226

Schembl6785358

Structural Information

Molecular Formula

C₁₅H₁₁NOS₃

SMILES

CC1=CC=C(C=C1)C2=CC=C(S2)C=C3C(=O)NC(=S)S3

InChI

InChI=1S/C15H11NOS3/c1-9-2-4-10(5-3-9)12-7-6-11(19-12)8-13-14(17)16-15(18)20-13/h2-8H,1H3,(H,16,17,18)

InChIKey

XPLGVNDNCGJEJP-UHFFFAOYSA-N

Compound name

5-[[5-(4-methylphenyl)thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 317.00027 Da
Monoisotopic Mass: 4.5
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]+	318.007546	171.6
[M+Na]+	339.989488	183.0
[M-H]-	315.992994	179.1
[M+NH4]+	335.034093	189.2
[M+K]+	355.963428	174.0
[M+H-H2O]+	299.997530	167.3
[M+HCOO]-	361.998471	178.4
[M+CH3COO]-	376.014121	182.5
[M+Na-2H]-	337.974936	165.9
[M]+	316.99972142	171.0
[M]-	317.00081858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe