CID 3001508

135812-35-0

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₃S

SMILES

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

InChI

InChI=1S/C13H16ClNO3S/c1-4-17-13(19)15-9-5-6-11(14)10(7-9)12(16)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,19)

InChIKey

RGGRGLJSZYJTHE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 301.05396 Da
Monoisotopic Mass: 3.7
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]+	302.06124	165.4
[M+Na]+	324.04318	172.4
[M-H]-	300.04668	169.3
[M+NH4]+	319.08778	182.0
[M+K]+	340.01712	168.5
[M+H-H2O]+	284.05122	160.0
[M+HCOO]-	346.05216	177.9
[M+CH3COO]-	360.06781	202.9
[M+Na-2H]-	322.02863	164.0
[M]+	301.05341	171.8
[M]-	301.05451	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe