CID 9609674

6-chloro-4-oxo-4h-chromene-3-carbaldehyde n-ethylthiosemicarbazone

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O₂S

SMILES

CCNC(=S)N/N=C/C1=COC2=C(C1=O)C=C(C=C2)Cl

InChI

InChI=1S/C13H12ClN3O2S/c1-2-15-13(20)17-16-6-8-7-19-11-4-3-9(14)5-10(11)12(8)18/h3-7H,2H2,1H3,(H2,15,17,20)/b16-6+

InChIKey

IUIWDYCFXOVONF-OMCISZLKSA-N

Compound name

1-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-ethylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 309.03387 Da
Monoisotopic Mass: 2.4
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]+	310.041146	167.7
[M+Na]+	332.023088	176.8
[M-H]-	308.026594	174.6
[M+NH4]+	327.067693	183.9
[M+K]+	347.997028	172.0
[M+H-H2O]+	292.031130	161.4
[M+HCOO]-	354.032071	184.5
[M+CH3COO]-	368.047721	209.9
[M+Na-2H]-	330.008536	173.1
[M]+	309.03332142	173.4
[M]-	309.03441858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.