CID 3001511

165549-74-6

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₃S

SMILES

CCCOC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC(C)C

InChI

InChI=1S/C14H18ClNO3S/c1-4-7-18-14(20)16-10-5-6-12(15)11(8-10)13(17)19-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,20)

InChIKey

UKUUYADZINVAGQ-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-(propoxycarbothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 315.06958 Da
Monoisotopic Mass: 4.3
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]+	316.07686	170.0
[M+Na]+	338.05880	176.4
[M-H]-	314.06230	173.6
[M+NH4]+	333.10340	185.9
[M+K]+	354.03274	172.3
[M+H-H2O]+	298.06684	164.4
[M+HCOO]-	360.06778	182.1
[M+CH3COO]-	374.08343	205.9
[M+Na-2H]-	336.04425	168.0
[M]+	315.06903	176.7
[M]-	315.07013	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe