CID 3000930

Uc70

Structural Information

Molecular Formula

C₁₇H₁₆ClNO₃S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC3CC3

InChI

InChI=1S/C17H16ClNO3S/c1-10-13(6-7-21-10)16(23)19-12-4-5-15(18)14(8-12)17(20)22-9-11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,19,23)

InChIKey

JFOJNMXPPYADJW-UHFFFAOYSA-N

Compound name

cyclopropylmethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 9
Patents: 349.05396 Da
Monoisotopic Mass: 4.0
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]+	350.06124	170.1
[M+Na]+	372.04318	179.4
[M-H]-	348.04668	181.4
[M+NH4]+	367.08778	180.5
[M+K]+	388.01712	174.5
[M+H-H2O]+	332.05122	164.2
[M+HCOO]-	394.05216	184.5
[M+CH3COO]-	408.06781	212.1
[M+Na-2H]-	370.02863	169.4
[M]+	349.05341	179.0
[M]-	349.05451	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe