CID 3001544

165549-84-8

Structural Information

Molecular Formula

C₁₄H₁₆ClNO₃S

SMILES

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

InChI

InChI=1S/C14H16ClNO3S/c1-4-7-18-13(17)11-8-10(5-6-12(11)15)16-14(20)19-9(2)3/h4-6,8-9H,1,7H2,2-3H3,(H,16,20)

InChIKey

PZGIGMIGDQNHOR-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.05396 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]+	314.061236	169.0
[M+Na]+	336.043178	175.8
[M-H]-	312.046684	172.7
[M+NH4]+	331.087783	184.9
[M+K]+	352.017118	171.0
[M+H-H2O]+	296.051220	163.5
[M+HCOO]-	358.052161	181.3
[M+CH3COO]-	372.067811	205.1
[M+Na-2H]-	334.028626	167.0
[M]+	313.05341142	175.0
[M]-	313.05450858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.