CID 3001509

135812-37-2

Structural Information

Molecular Formula

C₁₄H₁₆ClNO₃S

SMILES

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

InChI

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

InChIKey

YNUPMCSUTCXVKY-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-(prop-2-enoxycarbothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
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]+	314.06124	169.0
[M+Na]+	336.04318	175.8
[M-H]-	312.04668	172.7
[M+NH4]+	331.08778	184.9
[M+K]+	352.01712	171.0
[M+H-H2O]+	296.05122	163.5
[M+HCOO]-	358.05216	181.3
[M+CH3COO]-	372.06781	205.1
[M+Na-2H]-	334.02863	167.0
[M]+	313.05341	175.0
[M]-	313.05451	175.0

Literature stripe

literature stripe

Patent stripe

patents stripe