CID 3000992

Nsc637493

Structural Information

Molecular Formula

C₁₇H₁₈ClNO₃S

SMILES

CC1=COC(=C1C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C)C

InChI

InChI=1S/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23)

InChIKey

SLLNTNIYGWSEOC-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 351.06958 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]+	352.076856	182.7
[M+Na]+	374.058798	191.2
[M-H]-	350.062304	191.1
[M+NH4]+	369.103403	198.0
[M+K]+	390.032738	187.2
[M+H-H2O]+	334.066840	177.2
[M+HCOO]-	396.067781	195.3
[M+CH3COO]-	410.083431	213.7
[M+Na-2H]-	372.044246	178.8
[M]+	351.06903142	190.5
[M]-	351.07012858	190.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.