CID 3000967

Uc42

Structural Information

Molecular Formula

C₁₈H₁₈ClNO₃S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCC3

InChI

InChI=1S/C18H18ClNO3S/c1-11-14(8-9-22-11)17(24)20-12-6-7-16(19)15(10-12)18(21)23-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H,20,24)

InChIKey

ULFHRTHPVNHZEJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 22
Patents: 363.06958 Da
Monoisotopic Mass: 4.6
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]+	364.07686	188.5
[M+Na]+	386.05880	195.5
[M-H]-	362.06230	199.5
[M+NH4]+	381.10340	204.5
[M+K]+	402.03274	191.3
[M+H-H2O]+	346.06684	183.0
[M+HCOO]-	408.06778	201.3
[M+CH3COO]-	422.08343	211.2
[M+Na-2H]-	384.04425	183.8
[M]+	363.06903	192.6
[M]-	363.07013	192.6

Literature stripe

literature stripe

Patent stripe

patents stripe