CID 3009064

Isopropyl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₄S

SMILES

CC(C)OC(=O)CCNC(=S)NC1=CC(=C(C=C1)OC)OC

InChI

InChI=1S/C15H22N2O4S/c1-10(2)21-14(18)7-8-16-15(22)17-11-5-6-12(19-3)13(9-11)20-4/h5-6,9-10H,7-8H2,1-4H3,(H2,16,17,22)

InChIKey

KLYHMJRJZXSEGF-UHFFFAOYSA-N

Compound name

propan-2-yl 3-[(3,4-dimethoxyphenyl)carbamothioylamino]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.13004 Da
Monoisotopic Mass: 2.1
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]+	327.137316	176.9
[M+Na]+	349.119258	180.9
[M-H]-	325.122764	179.9
[M+NH4]+	344.163863	190.7
[M+K]+	365.093198	178.9
[M+H-H2O]+	309.127300	168.9
[M+HCOO]-	371.128241	194.0
[M+CH3COO]-	385.143891	212.5
[M+Na-2H]-	347.104706	175.3
[M]+	326.12949142	182.3
[M]-	326.13058858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.